smiles stringlengths 10 447 | coords listlengths 6 189 | energy listlengths 1 1 | forces listlengths 6 189 |
|---|---|---|---|
[H:19][C:6](=[C:7]([F:22])[F:23])[C:5]([H:16])([H:17])[H:18].[H:15][C:4](=[S:24])[N:21]1[C:2]([C:1]([C:3]1([H:13])[H:14])([H:10])[N:20]([H:8])[H:9])([H:11])[H:12] | [
-1.0433590412139893,
2.0161681175231934,
0.5096690058708191,
-1.078721046447754,
0.48902198672294617,
0.7630670070648193,
-2.2285261154174805,
1.8150559663772583,
-0.492576003074646,
-2.9956650733947754,
-0.6298779845237732,
-0.44717198610305786,
4.839532852172852,
-0.34392398595809937,
... | [
-615767.75
] | [
-2.6441876888275146,
1.1743541955947876,
3.7046661376953125,
4.5444183349609375,
-2.1153600215911865,
1.951781988143921,
-1.4347343444824219,
2.708876609802246,
-2.512293577194214,
1.6893739700317383,
2.448674201965332,
0.5232648849487305,
1.0424268245697021,
3.0929012298583984,
-0.40052... |
[H:11][C:3](=[C:2]([H:10])[C@@:1]([H:9])([C:4](=[O:20])[H:13])[S:23][H:8])[H:12].[H:17][C:6](=[O:22])[C:5]([H:15])([H:16])[N:19]([C:7](=[S:24])[H:18])[O:21][H:14] | [
2.7389769554138184,
-0.1466519981622696,
-0.21564100682735443,
2.5369338989257812,
0.9448210000991821,
0.7967979907989502,
2.8302290439605713,
2.220837116241455,
0.5675539970397949,
3.6607348918914795,
-1.210968017578125,
0.36159399151802063,
-1.6075979471206665,
-0.0045889997854828835,
... | [
-847158.625
] | [
7.722896575927734,
-0.31749290227890015,
-1.3784008026123047,
-1.8666993379592896,
3.060123920440674,
-0.4640342891216278,
-1.1454414129257202,
-3.319024085998535,
0.7091256976127625,
10.52116870880127,
-2.4561874866485596,
-5.988741397857666,
-19.006776809692383,
-3.670630693435669,
-2.... |
[H:12][C:3]1=[N:19][S:23][C:2]([C:1]([C:4]1([H:13])[H:14])([H:8])[H:9])([H:10])[H:11].[H:18][C:7](=[O:22])[O:21][C:6]([H:16])([H:17])[C:5](=[S:24])[O:20][H:15] | [
-1.9920320510864258,
0.9581930041313171,
-0.6650679707527161,
-3.4423270225524902,
0.6200550198554993,
-0.9896500110626221,
-2.1041269302368164,
-0.5875430107116699,
1.3372249603271484,
-1.716094970703125,
0.7784559726715088,
0.8266819715499878,
1.9327199459075928,
0.7680609822273254,
0.... | [
-847217.9375
] | [
-0.6551068425178528,
-1.6605823040008545,
2.543581485748291,
-0.8327653408050537,
1.8522038459777832,
-1.8191537857055664,
-7.260420322418213,
0.9893732070922852,
-3.6590476036071777,
-16.505203247070312,
-16.255294799804688,
7.84379243850708,
2.543013334274292,
6.707618236541748,
-4.124... |
[H:16][C:5](=[C:4]([C:2]([H:12])([C:1]([H:9])([H:10])[H:11])[C:3]([H:13])([H:14])[H:15])[F:25])[H:17].[H:19][C:7]([H:20])([C:8](=[O:24])[O:23][H:21])[C:6](=[O:22])[S:26][H:18] | [
2.711379051208496,
1.9043740034103394,
0.9491829872131348,
1.808068037033081,
0.7142149806022644,
0.6082820296287537,
0.4948529899120331,
1.182507038116455,
-0.029709000140428543,
2.5208489894866943,
-0.24255099892616272,
-0.3005320131778717,
2.8378889560699463,
-1.5111340284347534,
-0.0... | [
-650304.875
] | [
0.8933454155921936,
2.6180367469787598,
-1.6639559268951416,
4.342896461486816,
-1.5007976293563843,
0.6484235525131226,
16.265213012695312,
19.807397842407227,
-20.447555541992188,
15.09721851348877,
-6.6696600914001465,
10.89804744720459,
29.9676570892334,
17.036670684814453,
-1.486659... |
[H:16][C:5](=[C:6]([H:18])[O:22][C:7]([H:19])([H:20])[S:26][C:8](=[O:23])[H:21])[H:17].[H:13][C@:3]1([C:4]([S:25]1)([H:14])[H:15])[C:2]([H:11])([H:12])[C:1]([H:9])([H:10])[F:24] | [
2.930182933807373,
0.7894229888916016,
-0.6866359710693359,
2.2713921070098877,
0.24609699845314026,
0.5672680139541626,
1.0832749605178833,
-0.6306250095367432,
0.2516520023345947,
0.695813000202179,
-1.7212309837341309,
1.176941990852356,
-3.4958109855651855,
-1.7277569770812988,
-1.00... | [
-852885.875
] | [
-7.591977119445801,
-5.438294887542725,
-3.3644635677337646,
3.8904073238372803,
-1.0930981636047363,
2.4772727489471436,
63.5797004699707,
-49.080848693847656,
-15.123844146728516,
31.982969284057617,
-32.778236389160156,
-1.9665418863296509,
5.773439884185791,
0.5479359030723572,
2.953... |
[H:5][C:3]1=[C:2]([O:8][N:7]=[C:4]1[H:6])[F:11].[C:1]([F:9])([F:10])([Cl:12])[Cl:13] | [
1.95694899559021,
-0.02019600011408329,
-0.06212899833917618,
-2.7676949501037598,
0.5817379951477051,
-0.25369900465011597,
-1.929494023323059,
-0.33839601278305054,
0.27549099922180176,
-2.842648983001709,
-1.3591320514678955,
0.6535540223121643,
-0.8577460050582886,
-0.29494500160217285... | [
-943483.875
] | [
13.604902267456055,
3.9611663818359375,
-2.224195957183838,
-0.420888215303421,
-6.424465179443359,
2.9802067279815674,
-0.5054728388786316,
3.8087387084960938,
-1.1965123414993286,
-4.515155792236328,
-0.45488688349723816,
-0.4958404004573822,
-11.165475845336914,
0.6049050688743591,
-0... |
[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[Cl:20].[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[S:19][H:18] | [
-0.24855299293994904,
2.284342050552368,
-0.4641909897327423,
-0.8032940030097961,
0.8835690021514893,
-0.7143830060958862,
-1.842594027519226,
0.5136100053787231,
0.33107098937034607,
1.40516996383667,
0.0038499999791383743,
1.7146170139312744,
2.1872029304504395,
0.32747799158096313,
0... | [
-663071.1875
] | [
-5.125035285949707,
3.2970781326293945,
-0.9030821919441223,
-2.256368398666382,
-0.7627106308937073,
-0.3866760730743408,
-1.9034075736999512,
6.065124988555908,
-1.4688421487808228,
0.35475972294807434,
-1.6606237888336182,
0.23794566094875336,
5.170698165893555,
2.085850954055786,
1.3... |
[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[F:11])[N:10]([H:4])[H:5].[C:3]([F:12])([Cl:13])([Cl:14])[Cl:15] | [
-2.3004050254821777,
-0.5129510164260864,
-0.09499599784612656,
-3.3244829177856445,
0.16693800687789917,
0.7830169796943665,
1.5026530027389526,
-0.042904000729322433,
-0.10234600305557251,
-3.6040120124816895,
-0.7482550144195557,
-1.621677041053772,
-2.3232219219207764,
-1.7525260448455... | [
-1099992.25
] | [
-0.08851560950279236,
0.9358950257301331,
1.4667444229125977,
5.698753356933594,
-7.31020975112915,
2.300382614135742,
2.889697551727295,
2.0169131755828857,
2.0440127849578857,
0.9305114150047302,
-3.5791993141174316,
0.23891684412956238,
-1.2900060415267944,
-0.009123707190155983,
1.08... |
[H:6][C:2]1=[C:1]([C:4](=[C:3]([N:9]1[H:7])[H:8])[Cl:12])[Cl:11].[H:5][Cl:10] | [
0.6107640266418457,
-0.7004849910736084,
-0.09412699937820435,
1.5624860525131226,
-1.6786140203475952,
0.03661699965596199,
2.6075620651245117,
0.30520400404930115,
0.17475900053977966,
1.271178960800171,
0.554714024066925,
-0.00648899981752038,
-1.9986050128936768,
0.15610599517822266,
... | [
-997786.25
] | [
13.711475372314453,
-16.430265426635742,
-8.410482406616211,
3.44307279586792,
3.5883750915527344,
0.4060452878475189,
-0.7236650586128235,
-0.07872310280799866,
0.06639412045478821,
2.3317131996154785,
-4.503400802612305,
-0.048889029771089554,
-20.181224822998047,
16.51396369934082,
14... |
[H:7][C:3]([H:8])([H:9])[C:4]([H:10])([Cl:15])[Cl:16].[H:5][O:11][C:1](=[O:12])[C:2](=[S:14])[O:13][H:6] | [
-1.9799280166625977,
1.06017005443573,
0.2634570002555847,
-2.084602117538452,
-0.4652259945869446,
0.11094199866056442,
2.9135780334472656,
-1.1240099668502808,
-1.3291230201721191,
2.030021905899048,
-0.398840993642807,
-0.33712300658226013,
-0.18053999543190002,
0.7512509822845459,
0.... | [
-1066959
] | [
-6.131771564483643,
7.277026653289795,
-0.19410230219364166,
-10.97800064086914,
0.19067172706127167,
-3.48279070854187,
0.9580591917037964,
0.023167384788393974,
0.6166601181030273,
2.415073871612549,
-5.019283771514893,
-6.804663181304932,
-0.22266043722629547,
5.241824626922607,
1.450... |
[H:17][C:5](=[C:4]([H:16])[C@:2]([H:13])([C:1]([H:10])([H:11])[H:12])[C:3]([H:14])([H:15])[Cl:29])[H:18].[H:19][C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[C:8](=[S:27])[C:9]([H:24])([H:25])[S:28][H:26] | [
1.8556699752807617,
-1.1473699808120728,
0.8134940266609192,
2.067889928817749,
0.1569090038537979,
0.05240999907255173,
3.547813892364502,
0.53746098279953,
-0.029397999867796898,
1.3289289474487305,
1.3389719724655151,
0.637785017490387,
0.6241880059242249,
1.350998044013977,
1.7644900... | [
-1010043.625
] | [
23.623245239257812,
-8.001961708068848,
6.563819408416748,
-2.46893048286438,
-3.4210190773010254,
1.693689227104187,
-0.6946325898170471,
3.990095615386963,
1.7794193029403687,
1.652956247329712,
2.7039601802825928,
3.3604674339294434,
6.178330421447754,
2.711526870727539,
0.11204348504... |
[H:13]/[C:3](=[C:1](/[C:2]([H:10])([H:11])[S:24][H:12])\[N:20]([H:8])[H:9])/[C:4]#[N:21].[H:16][C:6]([H:17])([C:5]([H:14])([H:15])[F:22])[C:7]([H:18])([H:19])[F:23] | [
1.1226520538330078,
0.022957000881433487,
-0.7266730070114136,
1.6495200395584106,
-0.4871259927749634,
0.5907490253448486,
1.4206069707870483,
1.2625629901885986,
-1.1869349479675293,
2.2540409564971924,
2.16281795501709,
-0.46307799220085144,
-2.9936280250549316,
-0.5894119739532471,
-... | [
-615797.0625
] | [
3.339491367340088,
3.782024383544922,
3.5575437545776367,
0.4706013798713684,
2.847090005874634,
1.2471956014633179,
-3.0794336795806885,
-3.3727049827575684,
-0.6337063312530518,
12.56185531616211,
11.700201034545898,
11.656655311584473,
4.491865158081055,
-3.702852964401245,
12.2380628... |
[H:18][C:7](=[C:6]([C:8]([H:20])([H:21])[F:24])[C:5]([H:16])([H:17])[S:26][H:15])[H:19].[H:13]/[C:3](=[C:2](\[H:12])/[C:1]([H:10])([H:11])[O:22][H:9])/[C:4](=[S:25])[O:23][H:14] | [
3.1629741191864014,
1.43047297000885,
0.7127509713172913,
2.3240060806274414,
0.46263301372528076,
1.5195709466934204,
1.6192090511322021,
-0.5901520252227783,
1.0833410024642944,
1.4814989566802979,
-1.059993028640747,
-0.29872599244117737,
-2.6718029975891113,
0.2698589861392975,
-1.13... | [
-852962.4375
] | [
-8.128902435302734,
3.845937728881836,
2.574119806289673,
-1.1968622207641602,
-3.8137154579162598,
-0.9711684584617615,
3.3301138877868652,
2.317180871963501,
1.0426876544952393,
10.72999382019043,
8.53511905670166,
1.028196930885315,
-16.33017921447754,
-0.5119900703430176,
-2.67322611... |
[H:7][C:1]([H:8])([H:9])[S:22][C:2](=[S:23])[S:24][C:3]([H:10])([H:11])[H:12].[H:14][C:4]([H:15])([C:5]([H:16])([C:6]([H:17])([H:18])[O:21][H:19])[Cl:25])[O:20][H:13] | [
0.7110549807548523,
2.7312378883361816,
0.4122979938983917,
1.9034680128097534,
0.24071499705314636,
0.16554699838161469,
3.402894973754883,
-2.068988084793091,
-0.15564100444316864,
-3.811187982559204,
-0.9742220044136047,
0.12509800493717194,
-2.52787709236145,
-0.6771299839019775,
-0.... | [
-1281080
] | [
9.037023544311523,
1.1908762454986572,
10.636348724365234,
7.7284464836120605,
7.3772687911987305,
-1.104668140411377,
14.585156440734863,
8.421359062194824,
18.611873626708984,
-0.39875486493110657,
-4.506970405578613,
-5.446040630340576,
1.3044434785842896,
-3.455627202987671,
-0.28982... |
[H:6][N:9]=[C:1]1[N:10]=[N:11][N:12]([N:13]1[H:8])[H:7].[C:3](#[C:4][C:5]#[N:15])[C:2]#[N:14] | [
2.4055449962615967,
0.5088620185852051,
-0.534404993057251,
-1.3836439847946167,
0.7877370119094849,
0.9688770174980164,
-2.594754934310913,
0.3556869924068451,
0.4725010097026825,
-3.659168004989624,
-0.02519799955189228,
0.043807998299598694,
-4.877222061157227,
-0.4646399915218353,
-0... | [
-361095.59375
] | [
-4.584269046783447,
-2.772442579269409,
4.754150867462158,
21.474851608276367,
8.962918281555176,
9.065139770507812,
-18.338441848754883,
-7.585063934326172,
-8.104196548461914,
11.836244583129883,
3.649209976196289,
5.289924144744873,
-14.731732368469238,
-3.8387718200683594,
-8.1067085... |
[H:15]/[C:6](=[C:5](/[C:4](=[O:17])[S:21][H:14])\[F:19])/[F:20].[H:10][C@:2]([C:1]([H:7])([H:8])[H:9])([C:3]([H:12])([H:13])[F:18])[O:16][H:11] | [
-3.0779900550842285,
1.713953971862793,
-0.1686280071735382,
-3.3440101146698,
0.39052799344062805,
-0.8769919872283936,
-2.189507007598877,
-0.5822089910507202,
-0.7171940207481384,
2.4308760166168213,
-0.4607990086078644,
-0.20819899439811707,
1.5544990301132202,
0.3502260148525238,
0.... | [
-679105.1875
] | [
1.273300290107727,
0.6530304551124573,
0.024758758023381233,
3.357264518737793,
2.294149875640869,
-3.658557891845703,
-3.9019880294799805,
-0.1927504688501358,
-5.90679407119751,
1.2638113498687744,
-7.388823509216309,
-3.0078516006469727,
-5.243030548095703,
-5.830876350402832,
0.51357... |
[H:13][C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[S:19][H:18].[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([C:3]([H:10])([H:11])[H:12])[Cl:20] | [
-0.8323109745979309,
1.3099390268325806,
0.4712350070476532,
-1.1581089496612549,
-0.1518460065126419,
0.21587899327278137,
-1.4790300130844116,
-0.9191989898681641,
1.4870699644088745,
3.0096518993377686,
-1.2510969638824463,
-0.6388649940490723,
2.1190710067749023,
-0.5738790035247803,
... | [
-663044.1875
] | [
-49.45732116699219,
7.2921271324157715,
21.13109016418457,
-2.622152805328369,
3.1385209560394287,
0.3950052857398987,
0.10310477018356323,
-1.2934260368347168,
0.6971418261528015,
1.5479933023452759,
-1.1812070608139038,
-0.8792448043823242,
7.438677787780762,
-1.9709542989730835,
2.897... |
[H:5][C:2]([H:6])([C:3](=[O:8])[C:4]#[N:7])[F:11].[C:1]([F:9])([F:10])([Cl:12])[Cl:13] | [
-1.731374979019165,
-0.049222998321056366,
0.23127399384975433,
1.6667439937591553,
0.9986090064048767,
0.2713319957256317,
2.0298759937286377,
-0.45304399728775024,
0.38077399134635925,
3.2272510528564453,
-0.8596330285072327,
-0.32296299934387207,
0.9214509725570679,
1.1244540214538574,
... | [
-943481.875
] | [
-9.805220603942871,
-4.888498783111572,
-3.7816615104675293,
-11.579940795898438,
10.123055458068848,
9.937406539916992,
-33.1069221496582,
-37.0569953918457,
29.407224655151367,
53.91652297973633,
-19.76370620727539,
-32.47718811035156,
2.0294911861419678,
-3.3548643589019775,
2.3195476... |
[H:4][O:6][C:1](=[S:8])[C:2](=[S:10])[S:9][H:5].[H:3][F:7] | [
0.44729098677635193,
-0.0672139972448349,
-0.1290459930896759,
-1.0854320526123047,
0.19510799646377563,
0.0400330014526844,
3.5649919509887695,
1.412310004234314,
0.035572998225688934,
0.46678298711776733,
1.813073992729187,
-0.28830400109291077,
-1.193127989768982,
-2.137212038040161,
... | [
-908412
] | [
-2.825115442276001,
12.415607452392578,
5.507110595703125,
-3.5548317432403564,
-17.220251083374023,
-8.916046142578125,
3.4519855976104736,
-32.73159408569336,
7.935173988342285,
-6.76437520980835,
2.3656561374664307,
2.2589595317840576,
-6.579063415527344,
11.29140853881836,
-2.5602753... |
[H:12][C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[Cl:20].[H:6][C:1]([H:7])([H:8])[S:19][C:2]([H:9])([H:10])[H:11] | [
3.6068930625915527,
0.8990479707717896,
0.32949298620224,
1.2516059875488281,
-0.38534000515937805,
-0.2531299889087677,
-4.508523941040039,
-0.2742060124874115,
0.1360349953174591,
-3.007786989212036,
-0.4821830093860626,
0.3267030119895935,
-2.216217041015625,
0.6531689763069153,
-0.30... | [
-662959.3125
] | [
0.863098680973053,
1.317000150680542,
1.1272070407867432,
147.8979949951172,
-67.7934799194336,
-31.523225784301758,
-2.937390089035034,
-2.2589404582977295,
0.8620551228523254,
0.6850523948669434,
3.899643659591675,
-1.055985450744629,
-13.6254243850708,
13.300400733947754,
-0.871794283... |
[H:11][C:5]1=[C:6]([N:14]([O:15][C:4]1=[S:20])[H:13])[H:12].[H:7][C:1]([H:8])([H:9])[S:18][C:2](=[S:19])[C:3]([H:10])([F:16])[F:17] | [
-2.516310930252075,
2.0806069374084473,
0.32672300934791565,
-1.7622590065002441,
-0.6082159876823425,
-0.23017099499702454,
-3.2165210247039795,
-0.8868250250816345,
0.13552799820899963,
2.875394105911255,
0.5605360269546509,
0.013962999917566776,
4.2107439041137695,
0.17136099934577942,
... | [
-1102551
] | [
-4.915295600891113,
-0.6064929366111755,
1.4459048509597778,
0.6978509426116943,
9.728534698486328,
-0.26585039496421814,
6.690557479858398,
-4.5816755294799805,
-1.5941240787506104,
-0.5603407621383667,
1.6666394472122192,
-0.6389737129211426,
0.6050509810447693,
-1.4375139474868774,
-0... |
[H:5][F:7].[H:3][S:8][C:1](=[O:6])[C:2](=[S:10])[S:9][H:4] | [
0.021028999239206314,
-0.922664999961853,
-0.17143100500106812,
-0.9556869864463806,
0.26812800765037537,
-0.0566289983689785,
1.6152369976043701,
0.6767359972000122,
-0.737201988697052,
-3.1018989086151123,
0.8655629754066467,
0.41180700063705444,
3.143915891647339,
1.123528003692627,
0... | [
-908406.125
] | [
1.3918076753616333,
-1.2587288618087769,
-4.41296911239624,
0.19229629635810852,
3.651913642883301,
0.5577616095542908,
-6.956115245819092,
-1.4463672637939453,
-1.9444204568862915,
1.175838828086853,
0.8003580570220947,
-0.362496018409729,
4.922499656677246,
-1.0726640224456787,
10.4172... |
[H:11]/[C:2](=[C:3](/[H:12])\[Cl:27])/[N:24]=[C:1](/[H:10])\[N:23]([H:9])[N:22]([H:7])[H:8].[H:13][C:4]([H:14])([H:15])[N:25]([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[S:26][H:21] | [
-4.227632999420166,
0.018926000222563744,
1.367967963218689,
-2.3938419818878174,
-0.9797890186309814,
0.2721810042858124,
-1.1542500257492065,
-0.5502110123634338,
0.037723999470472336,
4.664454936981201,
-1.7348259687423706,
0.554498016834259,
3.755234956741333,
0.4588010013103485,
0.9... | [
-825133.6875
] | [
2.327660083770752,
-1.6629302501678467,
1.3084574937820435,
5.867796897888184,
1.0126674175262451,
-2.207306146621704,
-5.471072196960449,
-3.3177683353424072,
0.4798318147659302,
4.490347385406494,
-1.735200047492981,
1.8740347623825073,
0.7294732332229614,
3.86138916015625,
1.156360507... |
[H:21][C@@:6]1([C@@:4]([N:25]([C:5]1([H:19])[H:20])[H:18])([H:17])[C:3]([H:14])([H:15])[H:16])[Cl:27].[H:7][C:1]([H:8])([H:9])[N:22]([H:10])[C:2](=[S:26])[N:23]([H:11])[N:24]([H:12])[H:13] | [
1.6275769472122192,
1.8053239583969116,
0.5947219729423523,
3.1588869094848633,
-0.09123700112104416,
-0.011641000397503376,
-4.6565260887146,
-0.06272699683904648,
-0.44058600068092346,
-3.673099994659424,
-0.35275599360466003,
0.6808570027351379,
-1.8762049674987793,
-1.2324039936065674,... | [
-825149
] | [
-1.5266900062561035,
2.2233943939208984,
-1.4223034381866455,
2.02921724319458,
0.7453383207321167,
0.3378392159938812,
1.3823281526565552,
-1.3698498010635376,
-1.0618565082550049,
-4.079769611358643,
4.540348529815674,
0.4178062677383423,
-1.5023747682571411,
-3.628474712371826,
3.3024... |
[H:8][C-:2]([C:1]([H:6])([H:7])[F:19])[Cl:22].[H:15]/[C:5](=[N:18]\[H:16])/[N+:17](=[S@:20]([C:4]([H:12])([H:13])[C:3]([H:9])([H:10])[H:11])[Cl:21])[H:14] | [
3.2248690128326416,
-0.7182409763336182,
-0.3424060046672821,
1.8892420530319214,
-0.08323000371456146,
-0.6874960064888,
-1.3443360328674316,
2.402535915374756,
0.3543190062046051,
-1.2285380363464355,
1.3257770538330078,
-0.7141299843788147,
-3.419248104095459,
-0.8460040092468262,
0.5... | [
-1082229.25
] | [
2.558281898498535,
22.551694869995117,
-25.296525955200195,
136.43292236328125,
16.75181007385254,
-46.02504348754883,
-1.2625353336334229,
-4.673059940338135,
11.463007926940918,
18.841157913208008,
12.670147895812988,
-20.752166748046875,
3.2263996601104736,
1.0156545639038086,
22.9320... |
[H:8][C-:1]([H:9])[C:2]1([C:3]([N:22]([C:4]1([H:14])[H:15])[H:13])([H:11])[H:12])[H:10].[H:19][C:6](=[N+:23]=[N+:24]([H:20])[C@:7]([H:21])([S-:26])[Cl:27])[C:5]([H:17])([H:18])[O:25][H:16] | [
1.6407819986343384,
-0.26606300473213196,
-1.4746730327606201,
2.8435840606689453,
0.19942699372768402,
-0.6758660078048706,
2.5902109146118164,
1.1581579446792603,
0.5086709856987,
3.4320569038391113,
-0.7755730152130127,
0.36780399084091187,
-3.323385000228882,
0.5355740189552307,
0.20... | [
-861317.0625
] | [
19.771514892578125,
-13.958395957946777,
-27.382816314697266,
-1.1936142444610596,
-2.0588462352752686,
-5.9494194984436035,
6.965333938598633,
15.460163116455078,
1.372159719467163,
4.312519073486328,
-6.602023124694824,
-4.906536102294922,
10.259194374084473,
4.224882125854492,
-2.7943... |
[H:11][C:3](=[N:21][S:27][C:2]([H:9])([H:10])[C:1](=[O:24])[N:20]([H:7])[H:8])[H:12].[H:13][C:4]([H:14])([H:15])[O:25][C:5](=[N:22][N:23]([H:18])[H:19])[C:6]([H:16])([H:17])[F:26] | [
3.153810977935791,
-1.024817943572998,
0.6337730288505554,
2.544625997543335,
-0.7649139761924744,
-0.7457879781723022,
1.3410799503326416,
2.8999459743499756,
-0.5839160084724426,
-4.57302713394165,
0.1928129941225052,
0.9988489747047424,
-2.487834930419922,
-0.27855798602104187,
0.0531... | [
-692677.75
] | [
1.742465615272522,
-1.4959607124328613,
-4.116903781890869,
7.162868022918701,
2.174485206604004,
-6.283720016479492,
3.134922981262207,
-3.895662784576416,
-1.2760833501815796,
-6.030219078063965,
-1.7076581716537476,
-0.034116070717573166,
-4.319271087646484,
0.6149964332580566,
4.8532... |
[H:21]/[C:8](=[C:7](/[H:20])\[S:27]/[C:6](=[N:23]\[S:26][H:18])/[H:19])/[F:24].[H:10][C:2]1([C:3]([N:22]2[C:4]([C:1]1([C:5]2([H:16])[H:17])[S:25][H:9])([H:14])[H:15])([H:12])[H:13])[H:11] | [
-2.7046279907226562,
-0.4176740050315857,
0.03716899827122688,
-2.49467396736145,
1.0242459774017334,
0.515845000743866,
-4.0044989585876465,
1.4062559604644775,
0.5879089832305908,
-3.8852789402008057,
-0.8515440225601196,
0.9277300238609314,
-3.816796064376831,
-0.21746399998664856,
-1... | [
-1077087.75
] | [
2.1646225452423096,
-2.7690770626068115,
-1.3386081457138062,
2.186339855194092,
1.4304274320602417,
-1.8760744333267212,
-1.3514766693115234,
4.478542327880859,
1.4225773811340332,
-0.5109157562255859,
-3.7665839195251465,
5.662692546844482,
0.4915654957294464,
0.9238008260726929,
-6.19... |
[H:8][C-:1](/[C:2](=[C:3](/[H:10])\[C:4]([H:11])([H:12])[S@@+:18]([C:5](=[S:17])[H:13])[C:6]([H:14])([H:15])[C:7]#[N:16])/[H:9])[Cl:19] | [
-2.9784929752349854,
0.09964799880981445,
0.38734400272369385,
-2.823254108428955,
-1.0140399932861328,
-0.23238900303840637,
-1.510606050491333,
-1.6266119480133057,
-0.7194510102272034,
-0.31583699584007263,
-1.0230400562286377,
-0.49494901299476624,
2.071953058242798,
-1.288308978080749... | [
-992958.625
] | [
72.98397064208984,
79.1869888305664,
43.931156158447266,
42.60767364501953,
-111.66914367675781,
-69.8924789428711,
-48.2235107421875,
-37.74212646484375,
-36.630374908447266,
-175.23526000976562,
-95.5763931274414,
48.713138580322266,
52.440093994140625,
47.826908111572266,
10.808234214... |
[H:11][C:3](=[S:27])[C:2](=[S:26])[N:20]([C:1]([H:7])([H:8])[H:9])[S:25][H:10].[H:18]/[C:6](=[N:23]/[H:19])/[N:22]([H:17])[N:21]([H:16])[C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[F:24] | [
-1.8660160303115845,
0.563165009021759,
2.071216106414795,
-2.440207004547119,
-0.6584439873695374,
-0.018750999122858047,
-3.8275198936462402,
-0.10933700203895569,
-0.008944000117480755,
4.293558120727539,
-0.8500000238418579,
0.033720001578330994,
4.304112911224365,
0.525297999382019,
... | [
-1097977.5
] | [
-0.6795584559440613,
-1.2800381183624268,
-0.4773949384689331,
2.382138967514038,
0.6844713091850281,
0.6080996990203857,
-0.019197257235646248,
1.441453218460083,
-1.7019627094268799,
7.975884437561035,
6.53334379196167,
-2.539116859436035,
1.1505239009857178,
-1.9349563121795654,
1.938... |
[H:16][C:4](=[C:2]([C:1]([H:10])([H:11])[H:12])[C:3]([H:13])([H:14])[H:15])[C:5](=[S:27])[H:17].[H:23][C@:8]([C:7]([H:21])([H:22])[C:6]([H:18])([H:19])[H:20])([C:9]([H:25])([H:26])[Cl:29])[S:28][H:24] | [
-0.2479970008134842,
-2.278826951980591,
1.039939045906067,
-0.5518559813499451,
-1.6176650524139404,
-0.28865501284599304,
0.6111770272254944,
-1.679237961769104,
-1.245661973953247,
-1.5791529417037964,
-0.8922579884529114,
-0.7250739932060242,
-2.674449920654297,
-0.5508059859275818,
... | [
-1009954.125
] | [
-3.7566728591918945,
-31.791019439697266,
63.304317474365234,
46.147972106933594,
-10.003005027770996,
-33.723472595214844,
-2.964031934738159,
-32.63975524902344,
-28.74379539489746,
-45.05649948120117,
5.59266996383667,
47.371639251708984,
-25.21055793762207,
-27.226221084594727,
1.403... |
[H+:10].[H:15][C:4](=[C-:3][C:2]([H:13])([H:14])[C:1]([H:11])([H:12])[S-:27])[H:16].[H:23][C:8]1([C:7]([C:6]([C:9]1([H:25])[H:26])([H:20])[C:5]([H:18])([H:19])[S@+:28]([H:17])[Cl:29])([H:21])[H:22])[H:24] | [
2.8981099128723145,
0.9243649840354919,
1.052677035331726,
1.3877689838409424,
0.7986660003662109,
1.0060230493545532,
0.7240110039710999,
0.7754129767417908,
-0.3028610050678253,
0.02530200034379959,
1.8310589790344238,
-0.9415730237960815,
-2.2217791080474854,
-1.5370320081710815,
0.82... | [
-1009683
] | [
80.05915069580078,
50.347110748291016,
34.925838470458984,
33.085968017578125,
69.03865051269531,
-26.82752227783203,
-10.319212913513184,
115.82559967041016,
-59.955894470214844,
83.2708969116211,
-67.83999633789062,
-24.500295639038086,
-45.598575592041016,
-43.56023406982422,
-15.4409... |
[H:3][N:7]1[C:1](=[O:11])[N:5]=[N:6][O:12]1.[H:4][N:10]1[C:2](=[O:13])[N:8]=[N:9][O:14]1 | [
1.7150169610977173,
-0.7765300273895264,
-0.49505099654197693,
-1.8375600576400757,
0.8597220182418823,
-0.009631000459194183,
1.0858110189437866,
0.8839100003242493,
-1.555351972579956,
-3.017606019973755,
-0.0013040000339969993,
-1.4798879623413086,
2.7836170196533203,
-0.639523029327392... | [
-443457.03125
] | [
-7.387138366699219,
-24.780603408813477,
-7.18181848526001,
-16.41271209716797,
4.752971172332764,
-32.093162536621094,
-4.928310394287109,
2.5735483169555664,
-5.537425994873047,
5.312165260314941,
-6.422408103942871,
19.53024673461914,
10.441756248474121,
16.431568145751953,
16.4820613... |
[H:6][C:1]([H:7])([H:8])[C:2]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[Cl:20].[H:17][S:19][H:18] | [
-0.3456520140171051,
-1.02525794506073,
0.08486499637365341,
1.1635899543762207,
-0.692766010761261,
-0.00037900000461377203,
1.8331199884414673,
-1.8407479524612427,
-0.7463870048522949,
1.7734609842300415,
-0.5781390070915222,
1.437319040298462,
1.4521420001983643,
0.558417022228241,
-... | [
-663069
] | [
-20.32354164123535,
5.516324520111084,
-19.3952579498291,
1.733116626739502,
-13.728981971740723,
43.120174407958984,
19.207571029663086,
19.37917709350586,
-16.734577178955078,
-31.26874351501465,
2.1756317615509033,
13.108397483825684,
8.639060020446777,
3.1300861835479736,
-1.68502914... |
[H:15]/[C:5](=[C:6](/[H:16])\[Cl:22])/[C:4]([H:13])([H:14])[Cl:21].[H:12][C:3](=[O:19])/[C:2](=[N:17]/[C:1]([H:7])([H:8])[H:9])/[N:18]([H:10])[S:20][H:11] | [
2.9234120845794678,
-0.14663399755954742,
-1.9097280502319336,
2.039405107498169,
-0.5210729837417603,
0.2641940116882324,
2.346869945526123,
-0.9041439890861511,
1.6887359619140625,
-1.2410449981689453,
1.6916509866714478,
1.030758023262024,
-2.0556139945983887,
0.6550679802894592,
0.32... | [
-1090491.625
] | [
1.8867669105529785,
0.8685901761054993,
-4.571045875549316,
0.44473743438720703,
0.8956992626190186,
-3.242666721343994,
-1.9312363862991333,
-0.04416234791278839,
2.283402681350708,
-9.031140327453613,
-0.9394086003303528,
7.056363105773926,
-32.0686149597168,
-1.3320683240890503,
41.08... |
[H:9][C:2]([H:10])(/[C:1](=[N:18]/[H:8])/[N:17]([H:7])[S:20][H:6])[Cl:21].[H:13][C:4]([H:14])([C:5]([H:15])([H:16])[F:19])[C:3]([H:11])([H:12])[Cl:22] | [
-1.466953992843628,
-0.5275189876556396,
0.16471900045871735,
-0.5558789968490601,
0.710250973701477,
0.1975180059671402,
2.5209999084472656,
-0.561564028263092,
-0.20449300110340118,
3.1564159393310547,
0.6918359994888306,
0.36153000593185425,
2.0760679244995117,
1.75901198387146,
0.685... | [
-1082416.75
] | [
-43.3503303527832,
26.899812698364258,
29.865463256835938,
-50.3256950378418,
-16.230899810791016,
-66.87379455566406,
-13.105473518371582,
19.545549392700195,
-30.680334091186523,
-1.6694451570510864,
4.673703670501709,
39.0047492980957,
43.18418502807617,
34.33211898803711,
-23.4099483... |
[H:7][C:2]([H:8])([C:3]([H:9])([H:10])[S:14][H:11])[N:12]([H:5])[H:6].[H:4][C:1]([F:13])([Cl:15])[Cl:16] | [
2.423654079437256,
0.35751599073410034,
-0.2714729905128479,
-3.8048300743103027,
-0.6386569738388062,
0.5860729813575745,
-2.6887850761413574,
0.3861519992351532,
0.7670329809188843,
2.203634023666382,
0.5939300060272217,
-1.3115390539169312,
-5.243002891540527,
-1.0607030391693115,
-0.... | [
-999165.375
] | [
-3.4467215538024902,
-4.156576633453369,
-1.2580019235610962,
3.983724355697632,
-1.777052402496338,
2.1009392738342285,
-1.5144168138504028,
0.9292294979095459,
2.0048582553863525,
0.12500925362110138,
-0.04102347791194916,
3.212859869003296,
1.6084785461425781,
2.110511302947998,
-0.01... |
[H:4][C:1]([H:5])([C:2]([F:9])([F:10])[Cl:13])[F:8].[H:6][C:3]([H:7])([F:11])[F:12] | [
0.3023569881916046,
-0.2617090046405792,
-0.505719006061554,
1.5862629413604736,
0.26435598731040955,
0.10900899767875671,
-3.195605993270874,
-0.6984339952468872,
0.12302199751138687,
-0.012299000285565853,
-1.1610130071640015,
0.031780000776052475,
0.47515401244163513,
-0.489499986171722... | [
-675324.5
] | [
1.3368555307388306,
2.4540910720825195,
-1.3849215507507324,
-0.14804264903068542,
-4.206767559051514,
-2.397810697555542,
-1.2113707065582275,
-6.732848644256592,
-4.142318248748779,
0.8318060040473938,
2.2546584606170654,
-0.9721586108207703,
-0.7970614433288574,
1.0222809314727783,
2.... |
[H:10][C:4](=[O:13])[C:3]([H:9])([Cl:15])[Cl:16].[H:6][C:1]([H:7])([C:2](=[S:14])[O:12][H:8])[O:11][H:5] | [
-1.5122319459915161,
-0.6768460273742676,
0.026094000786542892,
-2.9113059043884277,
-0.06915099918842316,
0.06469099968671799,
2.322021007537842,
0.04958200082182884,
0.4348739981651306,
3.709984064102173,
-0.15276899933815002,
-0.18801100552082062,
-0.5520640015602112,
-0.278490990400314... | [
-1066922.5
] | [
-23.21077537536621,
9.969894409179688,
-3.4286818504333496,
0.3992268145084381,
-2.593773603439331,
-5.30347204208374,
5.993377685546875,
-6.1659040451049805,
-0.6866034269332886,
3.3907272815704346,
-6.336874485015869,
-5.641933917999268,
-2.47550106048584,
-2.976148843765259,
-1.294520... |
[H:18][C:6](=[C:5](/[C:4](=[N:22]/[N:21]([H:15])[H:16])/[H:17])[F:23])[H:19].[H:10][C@@:2]([C:1]([H:7])([H:8])[H:9])([C:3]([H:11])([H:12])[N:20]([H:13])[H:14])[Cl:24] | [
1.4795470237731934,
-0.7585679888725281,
1.5738040208816528,
1.7331260442733765,
0.04052399843931198,
0.30685800313949585,
1.7404359579086304,
-0.8098649978637695,
-0.9718779921531677,
-2.147162914276123,
0.3006420135498047,
-0.49332600831985474,
-3.233504056930542,
-0.45676401257514954,
... | [
-602839.8125
] | [
0.21784955263137817,
0.0021202480420470238,
-0.6490330696105957,
-4.275827407836914,
-2.0159122943878174,
0.3723442554473877,
-3.0824410915374756,
3.530333995819092,
0.9895913600921631,
2.101072072982788,
6.014618396759033,
1.1873306035995483,
-6.222928047180176,
7.572962760925293,
8.336... |
[H:18][C:6](=[C:5]([C:4]([H:16])([H:17])[C:3]([H:14])([H:15])[N:22]([H:12])[H:13])[F:23])[H:19].[H:9]/[C:1](=[N:21]/[N:20]([H:7])[H:8])/[C:2]([H:10])([H:11])[Cl:24] | [
1.6860209703445435,
0.6804500222206116,
0.3798849880695343,
1.6083749532699585,
-0.32406100630760193,
-0.737384021282196,
-2.952357053756714,
0.08977100253105164,
-0.2699219882488251,
-1.863271951675415,
-0.7958890199661255,
0.35972198843955994,
-0.723779022693634,
0.0020669999066740274,
... | [
-602733.9375
] | [
100.35938262939453,
31.850341796875,
2.4478607177734375,
26.726430892944336,
-23.932374954223633,
-18.492206573486328,
1.0447771549224854,
3.6987667083740234,
1.3219592571258545,
-0.17076416313648224,
-0.8187608122825623,
1.5698468685150146,
-23.347536087036133,
-11.041155815124512,
19.8... |
[H:5][C:2]1=[C:3]([O:9][N:8]=[C:1]1[F:11])[Cl:14].[H:6][O:10][C:4](=[S:13])[S:12][H:7] | [
-1.160207986831665,
-0.3542580008506775,
0.357805997133255,
-2.355314016342163,
-1.091143012046814,
0.1622299998998642,
-3.244128942489624,
-0.08866000175476074,
-0.0317239984869957,
2.9883480072021484,
-0.06368499994277954,
-0.10837499797344208,
-2.512737989425659,
-2.1572821140289307,
... | [
-1076683.875
] | [
1.7808969020843506,
5.383968830108643,
1.069820523262024,
-1.6652437448501587,
0.5699577927589417,
-0.5715456008911133,
2.512741804122925,
-0.2604312002658844,
0.34921717643737793,
1.9941240549087524,
6.8026509284973145,
0.4679534435272217,
0.2308497130870819,
3.743673801422119,
-0.02679... |
[H:3][N:5]([H:4])[C:1]1=[N:6][N:7]=[N:8][O:11]1.[C:2]1(=[O:12])[O:13][N:9]=[N:10][O:14]1 | [
-2.3902359008789062,
0.5729939937591553,
-0.22033900022506714,
1.915969967842102,
-0.16404099762439728,
-0.11681000143289566,
-1.073043942451477,
1.838479995727539,
-1.1004040241241455,
-2.4101390838623047,
2.622062921524048,
-0.3115440011024475,
-1.9230639934539795,
1.7811919450759888,
... | [
-443501.875
] | [
7.896468639373779,
-4.48507022857666,
-4.781294345855713,
-13.20623779296875,
-4.586699962615967,
-3.8367512226104736,
0.013223090209066868,
-1.922173261642456,
1.0224077701568604,
1.1608867645263672,
-4.522496223449707,
-0.5314541459083557,
-2.029721260070801,
2.294382333755493,
0.81112... |
[H:13][C@@:5]1([C:6]([N:18]1[H:16])([H:14])[H:15])[C:4]([H:12])([Cl:21])[Cl:22].[H:10][C:3]1([O:19][N:17]=[C:2]([S:20]1)[C:1]([H:7])([H:8])[H:9])[H:11] | [
-1.103085994720459,
0.5329430103302002,
1.7146459817886353,
-1.9411629438400269,
0.2389329969882965,
0.5481889843940735,
-4.076269149780273,
-0.02281999960541725,
-0.7318570017814636,
1.7666809558868408,
0.1777389943599701,
0.23917900025844574,
3.14601993560791,
-0.22559800744056702,
0.7... | [
-1090479
] | [
53.29513168334961,
49.32219696044922,
-11.948714256286621,
-47.62989044189453,
-25.206863403320312,
-26.632183074951172,
-16.871660232543945,
1.0795643329620361,
40.631324768066406,
-34.442237854003906,
-35.540809631347656,
35.29598617553711,
10.076407432556152,
31.02821922302246,
7.2071... |
[H:15]/[C:5](=[C:6](/[H:16])\[Cl:22])/[C:4]([H:13])([H:14])[Cl:21].[H:12][C:3](=[S:20])[O:19][N:18]([H:11])/[C:2](=[N:17]\[H:10])/[C:1]([H:7])([H:8])[H:9] | [
-0.23843400180339813,
-1.0436019897460938,
1.3733010292053223,
-1.5155750513076782,
-1.1671290397644043,
0.5919780135154724,
-4.193242073059082,
0.4751740097999573,
-0.38190600275993347,
4.659715175628662,
-0.2939150035381317,
0.3913699984550476,
3.6629629135131836,
0.8041809797286987,
0... | [
-1090514.125
] | [
-1.6914515495300293,
-1.7753922939300537,
1.8587472438812256,
0.9957576394081116,
-2.405562400817871,
-3.447378635406494,
-5.888789653778076,
1.753090500831604,
-4.219189167022705,
-1.1959859132766724,
0.2851235568523407,
4.234938144683838,
-4.100424289703369,
1.0371878147125244,
0.03643... |
[H:13][C:4](=[O:22])[C:5]([H:14])([H:15])[C@@:6]1([C:7]([S:24]1)([H:17])[H:18])[H:16].[H:11]/[C:2](=[N:19]/[S:23][C:3](=[O:21])[H:12])/[O:20][C:1]([H:8])([H:9])[H:10] | [
4.534566879272461,
0.6729099750518799,
1.3442950248718262,
2.831681966781616,
-0.7655270099639893,
0.6170539855957031,
-0.11620599776506424,
-1.0761549472808838,
-1.821802020072937,
-1.3436310291290283,
2.127124071121216,
-0.18590199947357178,
-2.4903531074523926,
1.1741869449615479,
-0.... | [
-847198.1875
] | [
5.166752815246582,
1.4629995822906494,
3.8808388710021973,
-2.180365562438965,
-2.0782830715179443,
-0.3310741186141968,
14.535663604736328,
-5.699097633361816,
-6.349241733551025,
0.1462390124797821,
2.7704620361328125,
-4.923147201538086,
0.10488349944353104,
-0.23684878647327423,
0.96... |
[H:10][C@@:3]([C:2]([H:8])([H:9])[C:1]([H:6])([H:7])[F:18])([F:19])[Cl:21].[H:12][C:4]([H:13])([C:5]1=[N:16][O:17][N:15]=[N:14]1)[S:20][H:11] | [
3.415065050125122,
1.5751899480819702,
0.5140029788017273,
2.196355104446411,
0.6755390167236328,
0.6279069781303406,
2.489003896713257,
-0.806788980960846,
0.5011510252952576,
-4.02570915222168,
-0.5170680284500122,
0.7491499781608582,
-2.6528499126434326,
-0.14784899353981018,
0.307934... | [
-936776.25
] | [
-1.941640853881836,
-2.579237937927246,
10.409004211425781,
-0.12947149574756622,
0.6795418858528137,
-3.3458616733551025,
-6.422360420227051,
2.998539447784424,
-3.159336805343628,
2.016371250152588,
-1.6500605344772339,
2.092242479324341,
-0.6442459225654602,
-6.029510021209717,
-0.738... |
[H:8][C:2](=[C:1](/[C:3](=[N:20]\[N:21]=[C:4]([H:11])[H:12])/[H:10])[F:22])[H:9].[H:13][C:5]([H:14])([H:15])[S:24][C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[F:23] | [
3.7435929775238037,
0.36821499466896057,
-0.12741200625896454,
3.91851806640625,
0.5097150206565857,
1.1818829774856567,
2.689291000366211,
-0.3241559863090515,
-0.8868759870529175,
0.4025619924068451,
-0.4669620096683502,
1.323801040649414,
-1.8778070211410522,
-1.4418280124664307,
-1.1... | [
-615746.75
] | [
-5.585202693939209,
-3.1010689735412598,
8.764202117919922,
0.9023422002792358,
-0.24508430063724518,
-4.391098976135254,
-2.727670669555664,
-1.8629556894302368,
-0.4461781978607178,
8.406332969665527,
3.1011948585510254,
-3.47414493560791,
1.781708002090454,
-0.7941040396690369,
-3.405... |
[H:18][C:7](=[O:22])[C@:5]([H:16])([C:6](=[S:24])[H:17])[O:21][H:15].[H:14][C:4](=[S:23])[N:19]1[C@:2]([C:3]1([H:12])[H:13])([H:11])[C:1]([H:9])([H:10])[O:20][H:8] | [
2.323014974594116,
-1.0709270238876343,
-0.8390889763832092,
2.508807897567749,
-0.9491419792175293,
0.6588240265846252,
1.4545730352401733,
-1.4435549974441528,
1.6113280057907104,
0.880994975566864,
0.977187991142273,
1.0809930562973022,
-2.53977108001709,
-0.6838979721069336,
0.207628... | [
-847105.6875
] | [
26.32622718811035,
-18.29339027404785,
5.910066604614258,
5.382355213165283,
-1.1809911727905273,
-5.79713773727417,
-0.15603862702846527,
-2.999971866607666,
6.769761085510254,
28.72574806213379,
28.32863426208496,
30.641752243041992,
3.8041114807128906,
1.8623545169830322,
3.9602818489... |
[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[F:11])[N:10]([H:4])[H:5].[C:3]([F:12])([Cl:13])([Cl:14])[Cl:15] | [
2.245384931564331,
0.14734500646591187,
-0.6357150077819824,
3.6026129722595215,
-0.4419209957122803,
-0.3314259946346283,
-1.3981750011444092,
0.005861999932676554,
0.1983489990234375,
1.8365379571914673,
0.48685699701309204,
1.3138350248336792,
0.5025579929351807,
0.46277499198913574,
... | [
-1099880.125
] | [
35.080867767333984,
14.073517799377441,
9.922324180603027,
-3.399747610092163,
-1.85951566696167,
-1.6319245100021362,
-13.505224227905273,
-20.27845001220703,
-19.038602828979492,
18.308618545532227,
1.8726580142974854,
10.474675178527832,
64.92830657958984,
44.17258834838867,
51.377849... |
[H:4][C:1]([H:5])([C:2]([F:8])([Cl:10])[Cl:11])[O:7][H:3].[H:6][F:9] | [
-0.0983470007777214,
1.4213240146636963,
-0.6033350229263306,
-0.46851199865341187,
0.11343999952077866,
0.11244600266218185,
1.4271090030670166,
1.61981999874115,
0.547327995300293,
-0.3523600101470947,
1.2790249586105347,
-1.6656750440597534,
-0.7288699746131897,
2.216485023498535,
-0.... | [
-799394.125
] | [
7.284071922302246,
-22.590408325195312,
-9.67296314239502,
9.794559478759766,
-1.0451648235321045,
13.095423698425293,
1.53888738155365,
2.95660400390625,
-35.418888092041016,
9.582598686218262,
0.7570388317108154,
7.625638961791992,
-4.6121110916137695,
12.098522186279297,
12.4744834899... |
[H:8][C:2](=[C:1]([H:7])[F:19])[H:9].[H:15][C:5](=[C:6]([H:16])[Cl:20])[N:18]([H:14])/[C:4](=[N:17]/[H:13])/[C:3]([H:10])([H:11])[H:12] | [
-3.718669891357422,
-0.9958869814872742,
0.5381519794464111,
-4.582479000091553,
-1.6191329956054688,
-0.24424099922180176,
-1.2274219989776611,
2.288100004196167,
-0.08202700316905975,
-0.22346000373363495,
1.1573020219802856,
-0.1418370008468628,
2.2244420051574707,
0.7947419881820679,
... | [
-567344.4375
] | [
-20.210323333740234,
-18.066619873046875,
8.897624015808105,
3.6725268363952637,
2.4186811447143555,
5.48599100112915,
-3.9153878688812256,
2.1908743381500244,
-1.9842793941497803,
-0.3794781565666199,
-11.05082893371582,
-3.6670162677764893,
-0.501936674118042,
-3.718834400177002,
-0.83... |
[H:14][C:4](=[C:3]([C@@:2]([H:12])([C:1]([H:9])([H:10])[H:11])[O:24][H:13])[Cl:27])[H:15].[H:16][C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:7](=[O:25])[S:26][C:8]([H:21])([H:22])[H:23] | [
-3.5096020698547363,
0.17415399849414825,
2.182760000228882,
-2.4410879611968994,
0.473378986120224,
1.1108759641647339,
-3.0152859687805176,
0.8189550042152405,
-0.29207998514175415,
-2.6624209880828857,
1.9248689413070679,
-0.9124680161476135,
0.721904993057251,
-1.8669899702072144,
-0... | [
-829912.375
] | [
-27.551660537719727,
-26.013334274291992,
16.669424057006836,
-34.343223571777344,
90.34176635742188,
13.072957038879395,
-1.2484015226364136,
4.889121055603027,
16.481739044189453,
-46.38077163696289,
-5.551425933837891,
-70.08424377441406,
-3.857635974884033,
-15.925764083862305,
16.23... |
[H:15][C:6](=[C:5]([H:14])[C:3](=[C:4]([H:12])[H:13])[F:19])[H:16].[H:9]/[C:1](=[N:18]/[N:17]([H:7])[H:8])/[C:2]([H:10])([H:11])[Cl:20] | [
1.5454909801483154,
0.7000839710235596,
0.874226987361908,
1.7968909740447998,
-0.0675560012459755,
-0.39500200748443604,
-2.16127610206604,
0.13863299787044525,
-0.2706480026245117,
-1.5788600444793701,
1.1458790302276611,
-0.9113280177116394,
-1.7888679504394531,
-1.2748709917068481,
-... | [
-567327.5
] | [
-3.566061496734619,
3.9342434406280518,
0.9929662346839905,
-0.944353461265564,
3.1462440490722656,
-1.4719904661178589,
2.964576244354248,
-1.4957234859466553,
-2.488306760787964,
-11.240489959716797,
-6.774482727050781,
0.10821091383695602,
-1.6292824745178223,
-2.235574960708618,
2.24... |
[H:20][C:8]#[C:7][C@@:5]([C:4]([H:14])([H:15])[H:16])([C:6]([H:17])([H:18])[O:21][H:19])[F:22].[H:12][C:3](=[C:2]([H:11])[C:1]([H:9])([H:10])[Cl:23])[H:13] | [
2.2586638927459717,
-0.295428991317749,
0.5137940049171448,
1.3404569625854492,
0.6359540224075317,
-0.21141000092029572,
0.913336992263794,
1.7833069562911987,
0.30274200439453125,
-0.5304570198059082,
-0.6303319931030273,
1.3627820014953613,
-1.4843709468841553,
-0.3166919946670532,
0.... | [
-594349.4375
] | [
10.802118301391602,
-3.5261597633361816,
-4.163677215576172,
20.4874267578125,
23.62684440612793,
-15.532557487487793,
45.42923355102539,
15.690495491027832,
-8.72249984741211,
-7.633378982543945,
-11.852832794189453,
12.19117546081543,
0.23518981039524078,
1.824018120765686,
8.096219062... |
[H:11][C:4]1([C:5]([C:3]1([H:10])[C:2]([H:8])([H:9])[C:1]([H:6])([H:7])[F:17])([H:13])[H:14])[H:12].[F:15][F:16] | [
-1.5252569913864136,
-1.375715970993042,
0.4185110032558441,
-0.5371389985084534,
-0.5255749821662903,
-0.4316520094871521,
-0.9021329879760742,
0.9683480262756348,
-0.3533889949321747,
-0.5766580104827881,
1.868101954460144,
0.8094769716262817,
0.17288100719451904,
2.0126559734344482,
-... | [
-310784.3125
] | [
27.80161476135254,
-34.99074935913086,
-77.62539672851562,
10.1016845703125,
27.40931510925293,
42.16049575805664,
-38.047943115234375,
13.67918872833252,
-19.363840103149414,
27.035736083984375,
-14.53285026550293,
55.94783401489258,
36.51658630371094,
-50.64165496826172,
-1.96277213096... |
[H:7][C:1](=[C:2]1[N:14]([C:3](=[S:18])[C:4]([O:15]1)([H:10])[H:11])[H:9])[H:8].[H:12][C:5]([H:13])([C:6]([F:16])([F:17])[Cl:20])[Cl:19] | [
-1.7970499992370605,
2.8736660480499268,
-0.40912601351737976,
-1.99031400680542,
1.626386046409607,
0.0026030000299215317,
-2.970365047454834,
-0.43851199746131897,
0.245961993932724,
-1.6975860595703125,
-0.3687320053577423,
1.0599720478057861,
2.3678300380706787,
0.24761399626731873,
... | [
-1180411.375
] | [
0.7663640975952148,
0.3540256917476654,
0.1873360127210617,
-2.9646084308624268,
-0.29203808307647705,
1.4683986902236938,
-0.6994577050209045,
-2.259460926055908,
0.0718761682510376,
-2.710587739944458,
-1.128780722618103,
2.536273241043091,
-3.190317392349243,
2.858217716217041,
1.8522... |
[H:5]/[C:2](=[C:3](\[H:6])/[S:12][C:4](=[O:8])[H:7])/[F:11].[C:1]([F:9])([F:10])([Cl:13])[Cl:14] | [
-1.859537959098816,
-0.11898700147867203,
0.277878999710083,
2.0926880836486816,
1.9637579917907715,
-0.46359899640083313,
1.1479439735412598,
1.0391019582748413,
-0.34461501240730286,
2.7374820709228516,
-1.1734819412231445,
-0.30547401309013367,
1.9847019910812378,
2.888706922531128,
-... | [
-1159334.625
] | [
-21.58733558654785,
-10.614143371582031,
0.25134900212287903,
-5.391756534576416,
-5.548649787902832,
-3.347334384918213,
46.72336959838867,
22.528366088867188,
-28.40599250793457,
3.398676872253418,
7.876155853271484,
9.564131736755371,
0.12604092061519623,
-2.6208624839782715,
1.719734... |
[H:6][c:2]1[c:1]([n:14][c:3]([n:13][n:12]1)[H:7])[Cl:19].[H:8][N:15]([H:9])[C:4](=[S:17])[C:5](=[S:18])[N:16]([H:10])[H:11] | [
-2.866184949874878,
-0.2191150039434433,
-0.19655999541282654,
-3.521090030670166,
0.8756170272827148,
-0.7788329720497131,
-1.5698790550231934,
1.2253869771957397,
0.8883529901504517,
2.0517139434814453,
-0.1920109987258911,
0.6617839932441711,
3.119858980178833,
-0.22452999651432037,
-... | [
-1082112.875
] | [
2.84030818939209,
3.084564685821533,
1.798518180847168,
1.8069956302642822,
2.2012076377868652,
1.2851300239562988,
-3.9563212394714355,
-1.75087308883667,
-3.3576130867004395,
-1.2937757968902588,
-4.804316997528076,
0.8902409076690674,
0.5656508803367615,
0.8053669333457947,
-1.1109921... |
[H:7][C@:2]([C:1]([H:5])([H:6])[S:11][H:4])([F:8])[Cl:12].[C:3]([F:9])([F:10])([Cl:13])[Cl:14] | [
-2.0029449462890625,
0.5621989965438843,
-0.6554099917411804,
-2.2845370769500732,
-0.7682099938392639,
0.03846399858593941,
2.821866989135742,
-0.4347040057182312,
0.0966780036687851,
-2.3563339710235596,
1.6169259548187256,
1.4989759922027588,
-2.357422113418579,
0.6281219720840454,
-1... | [
-1377411.125
] | [
2.4394984245300293,
2.0854287147521973,
4.693537712097168,
4.131223678588867,
42.6834831237793,
-1.268658995628357,
-38.422027587890625,
47.92066955566406,
30.950101852416992,
-3.654996871948242,
7.491057872772217,
-30.181795120239258,
6.166173458099365,
-8.590173721313477,
19.7317790985... |
[H:6][C@:2]1([C:4](=[S+:14][C:3]1([H:7])[H:8])[O:9][Cl:15])[S:13][H:5].[C-:1]([F:10])([F:11])[F:12] | [
2.33837890625,
-0.17459100484848022,
-0.08368600159883499,
-1.6483210325241089,
0.7835500240325928,
0.5718899965286255,
-3.1387429237365723,
0.6671500205993652,
0.049619000405073166,
-1.233407974243164,
-0.7186629772186279,
0.3023050129413605,
0.8746439814567566,
1.2793339490890503,
0.00... | [
-1120556.875
] | [
23.839385986328125,
31.48116111755371,
-1.4860578775405884,
11.838895797729492,
-29.614910125732422,
40.49031066894531,
19.097522735595703,
-2.593299388885498,
34.73027801513672,
-234.5626983642578,
26.33562660217285,
-23.544931411743164,
-48.282371520996094,
68.01750946044922,
-1.368865... |
[H:6][c:2]1[c:1]([n:14][c:3]([n:13][n:12]1)[H:7])[Cl:17].[H:11][C:5](=[S:16])[S:15][C:4]([H:8])([H:9])[H:10] | [
1.6512160301208496,
-0.147147998213768,
0.17443500459194183,
1.1489830017089844,
-1.455718994140625,
0.21667499840259552,
-0.10894600301980972,
0.4902069866657257,
1.374284029006958,
-2.4559319019317627,
-1.7953699827194214,
-0.6826630234718323,
-1.8914309740066528,
0.8580300211906433,
-... | [
-1013278.1875
] | [
0.7224448919296265,
9.430810928344727,
7.007098197937012,
10.662215232849121,
-20.6048641204834,
27.20969009399414,
24.541118621826172,
0.9913487434387207,
61.74644470214844,
-0.3713991343975067,
-2.9852938652038574,
1.4915636777877808,
-24.66578483581543,
-18.829933166503906,
-51.580795... |
[H:15][C:5]1=[C:4]([C:3]([C:2]([C@@:1]1([H:9])[Cl:23])([H:10])[H:11])([H:12])[H:13])[H:14].[H:19][C:7](=[C:8]([H:20])[F:22])[O:21][C:6]([H:16])([H:17])[H:18] | [
2.5026490688323975,
-0.13397499918937683,
-0.920520007610321,
2.7588050365448,
1.3198410272598267,
-0.42995598912239075,
1.4725569486618042,
1.7550660371780396,
0.3403150141239166,
0.4733240008354187,
0.7873200178146362,
-0.26736000180244446,
1.0027070045471191,
-0.25329500436782837,
-0.... | [
-594366.875
] | [
-5.942015171051025,
14.168853759765625,
7.8970465660095215,
13.396761894226074,
9.23415470123291,
4.5187764167785645,
14.114356994628906,
-32.20053482055664,
-33.49284744262695,
-6.886251449584961,
18.212793350219727,
14.44445514678955,
12.242888450622559,
-16.470783233642578,
-7.5021476... |
[H:20][C:8]#[C:7][C:6](=[O:21])[C:5]([H:18])([H:19])[Cl:23].[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[F:22] | [
-1.3628129959106445,
1.7017090320587158,
0.20139800012111664,
-2.3375918865203857,
0.7145000100135803,
-0.2685379981994629,
-3.7441189289093018,
0.8535190224647522,
0.38840600848197937,
-1.9610010385513306,
-0.680869996547699,
0.10217799991369247,
1.0656299591064453,
-0.5048189759254456,
... | [
-594307.375
] | [
-35.95288848876953,
104.15717315673828,
-4.314595699310303,
-41.07573318481445,
-18.216102600097656,
-63.4591178894043,
38.185142517089844,
45.69528579711914,
7.948208808898926,
-47.18341064453125,
10.548542022705078,
67.10052490234375,
66.8238525390625,
2.265584707260132,
-7.71184349060... |
[H:10][C:3](=[C:4]([H:12])[C:5](=[S:17])[C:6](=[S:18])[H:13])[H:11].[H:9][C@:2]([C:1](=[S:16])[N:14]([H:7])[H:8])([F:15])[Cl:19] | [
-1.4812099933624268,
1.0580739974975586,
0.3013949990272522,
-1.078436017036438,
-0.2112949937582016,
-0.40714800357818604,
0.05318700149655342,
-2.4183030128479004,
0.20424200594425201,
0.6572710275650024,
-1.3361799716949463,
-0.3470120131969452,
1.489542007446289,
-0.36775100231170654,
... | [
-1281279.375
] | [
-36.96868896484375,
-56.648536682128906,
62.945552825927734,
-7.600348949432373,
68.18038940429688,
-46.928428649902344,
51.806678771972656,
-112.09732818603516,
-56.56441116333008,
222.48211669921875,
-93.41385650634766,
-13.694769859313965,
2.8090784549713135,
-38.132789611816406,
-6.2... |
[H:18][C:8]#[C:7][C:6](=[S:21])[C:5](=[C:4]([H:15])[H:16])[H:17].[H:11][C@:1]1([C@@:2]([C@:3]1([H:14])[Cl:22])([H:12])[S:20][H:13])[N:19]([H:9])[H:10] | [
-1.4239569902420044,
-0.7483270168304443,
1.0693620443344116,
-2.3415510654449463,
-0.3072049915790558,
-0.0948299989104271,
-0.8988149762153625,
-0.13317100703716278,
-0.23294700682163239,
0.7372570037841797,
2.0173308849334717,
-1.3895560503005981,
1.3967549800872803,
0.8091059923171997,... | [
-1017690
] | [
14.221205711364746,
1.5161468982696533,
-23.46575164794922,
1.0967066287994385,
-10.982010841369629,
11.653006553649902,
33.84404754638672,
31.112524032592773,
33.65446090698242,
55.014808654785156,
-27.381067276000977,
7.163011074066162,
17.779878616333008,
135.72500610351562,
-58.54249... |
[H:16][C:7]#[C:6][C:4](=[C:5]([H:14])[H:15])[F:18].[H:12]/[C:2](=[C:3](/[H:13])\[Cl:19])/[C:1]([H:10])([H:11])[N:17]([H:8])[H:9] | [
1.7046829462051392,
1.8383519649505615,
0.3786830008029938,
2.0142290592193604,
0.5174829959869385,
-0.2282550036907196,
1.9972889423370361,
-0.6486189961433411,
0.35869601368904114,
-3.22707200050354,
0.24404500424861908,
-0.05804799869656563,
-4.552465915679932,
0.2525880038738251,
-0.... | [
-556456.3125
] | [
6.013720512390137,
4.337698936462402,
16.534574508666992,
-2.6546642780303955,
9.838861465454102,
-32.0329704284668,
0.5022284388542175,
-15.234648704528809,
7.706975936889648,
-58.764923095703125,
-22.790056228637695,
-40.31167984008789,
103.70581817626953,
75.36893463134766,
2.78467178... |
[H:8][C@@:2]1([C@@:4]([C:3]1([H:9])[H:10])([H:11])[Cl:16])[N:12]([H:6])[H:7].[H:5][C:1]([Cl:13])([Cl:14])[Cl:15] | [
1.4307630062103271,
-0.09408099949359894,
-0.26235800981521606,
-2.9770240783691406,
-0.5662959814071655,
-0.6103489995002747,
-2.0565528869628906,
-1.3752650022506714,
0.25280100107192993,
-1.482498049736023,
-0.34315401315689087,
-0.6725149750709534,
0.8900370001792908,
-0.12763099372386... | [
-1287621.875
] | [
11.799783706665039,
-6.128608703613281,
5.049797534942627,
-5.948825359344482,
-4.624877452850342,
-4.243327617645264,
-18.063488006591797,
2.142815351486206,
-8.401622772216797,
-30.207523345947266,
7.650425434112549,
-10.5551176071167,
5.932538032531738,
0.0856139063835144,
3.135130643... |
[H:8][C:3]#[C:2][C@@:1]([H:7])([F:12])[Cl:15].[H:10]/[C:5](=[C:4](/[H:9])\[F:13])/[C:6](=[S:14])[H:11] | [
-1.9899779558181763,
-0.7371670007705688,
0.41422298550605774,
-2.0835111141204834,
0.7063050270080566,
0.6125310063362122,
-2.1856250762939453,
1.8889700174331665,
0.8002240061759949,
1.3486440181732178,
1.6645050048828125,
-0.09498199820518494,
1.1063590049743652,
0.5784729719161987,
-... | [
-809202.625
] | [
-4.222850799560547,
3.2412936687469482,
4.621018886566162,
-0.9701640605926514,
11.618499755859375,
1.6915119886398315,
2.4526216983795166,
-12.464932441711426,
-2.259730100631714,
7.877722263336182,
-22.147537231445312,
-4.703370571136475,
31.733150482177734,
49.53169631958008,
-4.86495... |
[H:8][C:5]1=[N:11][C:4](=[O:13])[S:16][C:3]1=[S:15].[H:6][C:1]1=[N:9][S:14][C:2](=[N:10][O:12]1)[H:7] | [
-1.912081003189087,
0.4712870121002197,
0.24775999784469604,
-3.692296028137207,
-1.3099689483642578,
-0.5095120072364807,
2.0247368812561035,
0.8910279870033264,
-0.051047999411821365,
3.419955015182495,
-1.0931860208511353,
0.3621610105037689,
2.564223051071167,
0.7074289917945862,
1.3... | [
-1067700.5
] | [
-95.63858032226562,
-6.617826461791992,
40.407447814941406,
51.26891326904297,
4.127712726593018,
-27.611804962158203,
-16.783123016357422,
-14.547202110290527,
-39.75311279296875,
7.141033172607422,
14.249582290649414,
-28.583532333374023,
35.773826599121094,
-30.83611488342285,
-18.646... |
[H:7]/[C:2](=[N:11]\[N:10]([H:5])[H:6])/[N:12]([H:8])[S:16][H:9].[H:3][O:13][C:1](=[S:15])[O:14][H:4] | [
-3.2770090103149414,
0.2847769856452942,
0.12800300121307373,
3.2643818855285645,
-0.46337899565696716,
0.36047598719596863,
-3.216007947921753,
1.1923049688339233,
-1.4888559579849243,
-3.672002077102661,
-0.4723309874534607,
1.7744510173797607,
5.307359218597412,
0.8886119723320007,
0.... | [
-747654.875
] | [
-1.1587297916412354,
-0.7560486793518066,
-1.2917990684509277,
-0.43114081025123596,
2.4877588748931885,
-1.113330602645874,
0.22936269640922546,
-0.27983835339546204,
0.07013538479804993,
-0.41766631603240967,
0.7289146780967712,
-1.0694090127944946,
-1.7810723781585693,
1.630250215530395... |
[H:5][C:1](=[S:15])[N:10]([H:4])[O:13][H:3].[H:6][N:11]([H:7])[C:2](=[O:14])[N:12]([H:8])[S:16][H:9] | [
-2.4752609729766846,
-1.0320090055465698,
-0.41073399782180786,
2.2820489406585693,
-0.30657100677490234,
-0.11242900043725967,
-0.6680830121040344,
-0.03959000110626221,
0.5561169981956482,
-0.9714000225067139,
-2.53564190864563,
-0.4930399954319,
-3.185084104537964,
-1.7631449699401855,
... | [
-747600.75
] | [
0.38115015625953674,
-10.074617385864258,
2.2053580284118652,
66.44902038574219,
0.22379407286643982,
-20.46542739868164,
6.615507125854492,
-23.931671142578125,
9.96898365020752,
-20.40595245361328,
19.200695037841797,
5.388759613037109,
3.3615381717681885,
14.616734504699707,
4.0363783... |
[H:23][C@@:8]1([C@:6]([C:7]1([H:21])[H:22])([C:5]([H:17])([H:18])[H:19])[O:25][H:20])[Cl:27].[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4](=[S:26])[O:24][H:16] | [
-5.008127212524414,
-1.0657130479812622,
0.06790100038051605,
-3.903670072555542,
-0.17016400396823883,
-0.4847770035266876,
-2.5894289016723633,
-0.3374960124492645,
0.293846994638443,
-1.4997470378875732,
0.5648329854011536,
-0.23425599932670593,
0.862650990486145,
-0.8573790192604065,
... | [
-829932.0625
] | [
-0.18623556196689606,
-1.4027100801467896,
2.0837910175323486,
-0.9724384546279907,
3.2323999404907227,
-2.1313934326171875,
2.8233022689819336,
0.4018593430519104,
2.814953088760376,
-23.727920532226562,
0.021259399130940437,
-8.604263305664062,
47.85989761352539,
-4.240103721618652,
4.... |
[H:18][C-:8]([C@@:7]([H:17])([C@@:4]([H:13])([C:5](=[C:6]([H:15])[H:16])[H:14])[C:3]([H:10])([H:11])[H:12])[S@+:20]([H:9])[C:1](=[S:21])[C:2]#[N:19])[Cl:22] | [
-1.9035710096359253,
-0.10106900334358215,
0.2531140148639679,
-3.06794810295105,
-0.5754370093345642,
-0.45974698662757874,
2.0154340267181396,
-0.9016469717025757,
1.4278730154037476,
1.9960310459136963,
-1.1209529638290405,
-0.0885389968752861,
3.052354097366333,
-0.3404169976711273,
... | [
-1017645.1875
] | [
-38.74909210205078,
0.7708714008331299,
-9.251030921936035,
2.9660348892211914,
-1.8718849420547485,
-15.144585609436035,
13.917802810668945,
-0.8069440722465515,
1.5520713329315186,
10.025721549987793,
-9.15767765045166,
8.444249153137207,
0.25809869170188904,
3.512737512588501,
-5.0683... |
[H:10][C-:4](/[C:3](=[N:14]/[H:9])/[N:13]([H:7])[H:8])[C@@:5]([H:11])([S:16][C:1](=[S+:15][H:6])[C:2]#[N:12])[Cl:17] | [
1.484145998954773,
-0.5954110026359558,
-0.14586299657821655,
0.8737509846687317,
-1.7588540315628052,
0.4149880111217499,
-2.556123971939087,
-0.5555739998817444,
-0.07581999897956848,
-1.9104859828948975,
0.8280609846115112,
0.059241000562906265,
-0.7311850190162659,
0.9524160027503967,
... | [
-1013156.875
] | [
33.46986389160156,
-45.57674789428711,
8.450687408447266,
8.524709701538086,
-6.199937343597412,
31.62587547302246,
46.90342330932617,
59.06081771850586,
-12.420438766479492,
-196.9971466064453,
-36.742183685302734,
-28.43084144592285,
-21.414459228515625,
-84.75801086425781,
77.64662933... |
[H:12][C:3](=[C:2]([C:4](=[C:5]([H:14])[H:15])[Cl:23])[C:1]([H:9])([H:10])[H:11])[H:13].[H:20][C:8](=[O:21])[C:7]([H:18])([H:19])[C:6]([H:16])([H:17])[F:22] | [
-3.3048880100250244,
1.386518955230713,
-0.020547999069094658,
-1.8463510274887085,
1.015990972518921,
0.015588999725878239,
-0.8901060223579407,
1.9151949882507324,
-0.27733200788497925,
-1.5246549844741821,
-0.35187700390815735,
0.39313599467277527,
-0.6724269986152649,
-0.66479402780532... | [
-594376.8125
] | [
-4.914942264556885,
5.64481782913208,
-2.317115545272827,
-1.0537976026535034,
30.733308792114258,
-12.528797149658203,
-10.496383666992188,
0.02327766641974449,
2.4174609184265137,
19.987504959106445,
-13.537466049194336,
36.52045822143555,
-58.44156265258789,
-11.213761329650879,
21.35... |
[H:11][C:5](=[C:4]([C:3]([H:9])([H:10])[C:2](=[O:14])[S:18][H:8])[F:15])[H:12].[H:6][O:13][C:1](=[S:17])[S:16][H:7] | [
3.4950571060180664,
-0.07569299638271332,
-0.041742000728845596,
-1.4554849863052368,
0.6777089834213257,
0.3009060025215149,
-1.7561919689178467,
-0.8006560206413269,
0.045520998537540436,
-3.2036190032958984,
-1.1795790195465088,
0.1320589929819107,
-3.843327045440674,
-1.695176005363464... | [
-1028856.375
] | [
-5.545372486114502,
3.6623549461364746,
1.1559988260269165,
-3.9658195972442627,
-0.3737209737300873,
-2.4108309745788574,
1.0432676076889038,
-0.2845970392227173,
1.5608867406845093,
1.4487614631652832,
-0.9569113254547119,
7.441334247589111,
2.073838472366333,
1.567500114440918,
-2.763... |
[H:12][C:4](/[C:3](=[N:16]/[H:11])/[N:15]([H:9])[H:10])([F:18])[F:19].[H:7]/[N:14]=[C:1](\[C:2](=[O:17])[S:20][H:8])/[N:13]([H:5])[H:6] | [
-2.0132339000701904,
0.9755499958992004,
-0.011583000421524048,
-2.3470349311828613,
-0.5187399983406067,
0.04223399981856346,
3.3873140811920166,
-0.5802630186080933,
-0.2096100002527237,
2.111586093902588,
-0.011142999865114689,
0.3770579993724823,
-0.46448901295661926,
2.142570018768310... | [
-658512.0625
] | [
0.7209281921386719,
5.890424728393555,
2.3698229789733887,
2.16066312789917,
-4.174604892730713,
-1.7948148250579834,
4.101953029632568,
-6.313398838043213,
2.819410562515259,
5.086095333099365,
-8.921941757202148,
-4.086988925933838,
-0.06776018440723419,
-3.108813762664795,
0.469330191... |
[H:8]/[C:2](=[C:1](/[H:7])\[Cl:19])/[F:15].[H:12][C@@:5]([C:6]#[N:14])([C:4](=[S:17])[S:16][C:3]([H:9])([H:10])[H:11])[S:18][H:13] | [
-2.8464200496673584,
0.5719180107116699,
0.21536099910736084,
-2.225780963897705,
1.3067549467086792,
-0.6514250040054321,
-1.4197310209274292,
-0.9823989868164062,
1.011497974395752,
1.0072189569473267,
-0.5266079902648926,
-0.31888699531555176,
2.3584179878234863,
0.13676099479198456,
... | [
-1281355.375
] | [
-61.469993591308594,
58.56869125366211,
38.80389404296875,
-8.07637882232666,
34.318359375,
-40.095359802246094,
35.964900970458984,
-73.61271667480469,
-40.95486068725586,
10.165022850036621,
-4.886251449584961,
24.84969139099121,
18.805450439453125,
54.52924346923828,
-23.2898826599121... |
[H:11][C@:3]1([C@:5]([C:4]1([H:12])[H:13])([H:14])[F:17])[F:16].[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[F:15] | [
-2.760474920272827,
1.1340680122375488,
0.5667080283164978,
-2.106484889984131,
0.0009330000029876828,
-0.18980899453163147,
2.261749029159546,
0.3896700143814087,
0.4942390024662018,
2.559652090072632,
0.20374999940395355,
-0.9631050229072571,
1.1707329750061035,
0.5390769839286804,
-0.... | [
-310883.90625
] | [
-5.754421710968018,
-0.011450287885963917,
-0.6395547986030579,
-1.2865245342254639,
12.213276863098145,
14.865459442138672,
3.152919054031372,
3.334507465362549,
0.311287522315979,
2.5018832683563232,
-0.6262166500091553,
-2.24509596824646,
6.00494909286499,
6.445348739624023,
-2.454389... |
[H:10][C:3](=[S:20])[C@@:1]([H:7])([C:2]([H:8])([H:9])[F:18])[S:19][H:6].[H:14]/[C:5](=[N:16]\[S:21][H:15])/[C:4]([H:12])([H:13])[O:17][H:11] | [
2.6330389976501465,
0.14139600098133087,
-0.569362998008728,
1.4300299882888794,
-0.7810819745063782,
-0.7043960094451904,
3.2081470489501953,
-0.001858999952673912,
0.821943998336792,
-4.795030117034912,
0.9174399971961975,
0.5200809836387634,
-3.956989049911499,
-0.18813000619411469,
-... | [
-1017086.875
] | [
-8.329670906066895,
0.3141346573829651,
16.10462760925293,
27.59636116027832,
-12.714591026306152,
-21.445106506347656,
53.81565475463867,
-21.049470901489258,
4.185388565063477,
6.284834861755371,
3.709179401397705,
-2.8175296783447266,
6.735067367553711,
3.568263530731201,
-0.103554196... |
[H+:19].[H:20][C:7]1([C:8]([C:5]1([C:4]([H:14])([H:15])[H:16])[C:6]([H:17])([H:18])[S-:26])([H:22])[H:23])[H:21].[H:10][C:1]([H:11])([C:2](=[O:25])[C:3]([H:12])([H:13])[Cl:27])[O:24][H:9] | [
0.9862380027770996,
-0.014317999593913555,
0.23993800580501556,
2.230271100997925,
0.7390120029449463,
0.5175830125808716,
3.6928560733795166,
0.30191799998283386,
0.17567099630832672,
-3.8693130016326904,
-1.3001359701156616,
-0.35986998677253723,
-2.455739974975586,
-0.8818309903144836,
... | [
-829837.1875
] | [
1.2037707567214966,
-13.591078758239746,
-44.72887420654297,
40.71321105957031,
8.291841506958008,
4.429029941558838,
-26.46558380126953,
-17.320133209228516,
4.766885757446289,
-4.9345903396606445,
-18.102096557617188,
-24.490753173828125,
54.38509750366211,
9.679298400878906,
51.588489... |
[H:5][C@:1]([N:10]([H:4])[O:13][H:3])([S-:15])[S:16][C:2](=[N+:11]([H:6])[H:7])[N:12]([H:8])[O:14][H:9] | [
-1.6327749490737915,
0.5370110273361206,
-0.13151100277900696,
0.561860978603363,
-0.34709399938583374,
0.5645830035209656,
0.4694310128688812,
0.9956480264663696,
-0.9321839809417725,
-1.3739680051803589,
2.5411319732666016,
0.3435949981212616,
-2.626209020614624,
0.5692359805107117,
0.... | [
-747288.125
] | [
-79.6155776977539,
48.402889251708984,
17.948450088500977,
69.46851348876953,
36.44553756713867,
26.487071990966797,
-1.0126436948776245,
14.428671836853027,
-4.950443744659424,
-1.3731238842010498,
-4.919811248779297,
-6.06466817855835,
-5.853612422943115,
-5.651944637298584,
-16.219654... |
[H:12]/[C:2](=[C:3](\[H:13])/[C:4]([H:14])([F:26])[F:27])/[C:1]([H:10])([H:11])[N:24]([H:8])[H:9].[H:15][C:5]([H:16])([H:17])[S:28][C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[N:25]([H:22])[H:23] | [
1.5753350257873535,
0.5381119847297668,
1.0304770469665527,
2.5680620670318604,
1.2185620069503784,
0.12738099694252014,
3.5945799350738525,
0.6592689752578735,
-0.5075410008430481,
3.9462850093841553,
-0.7975810170173645,
-0.4544450044631958,
-2.0480539798736572,
2.0160930156707764,
-0.... | [
-617276
] | [
6.52180814743042,
-2.8134777545928955,
3.1481733322143555,
2.803148031234741,
-1.9396071434020996,
-0.36624082922935486,
-2.921510934829712,
3.417440176010132,
0.32941514253616333,
-6.150557041168213,
2.8708205223083496,
-1.731631875038147,
-11.650738716125488,
13.207749366760254,
-9.260... |
[H:9][C:2]([H:10])(/[C:1](=[N:17]/[H:8])/[N:16]([H:7])[N:15]([H:5])[H:6])[Cl:21].[H:12][C:3]([H:13])([C:4](=[S:20])[S:19][H:14])[O:18][H:11] | [
-2.557796001434326,
-0.49344199895858765,
-0.42196500301361084,
-1.226662039756775,
-0.7627009749412537,
-1.0825029611587524,
2.868936061859131,
-0.6838549971580505,
-0.5913540124893188,
1.7967100143432617,
-0.2516230046749115,
0.39843401312828064,
-4.586345195770264,
1.864650011062622,
... | [
-1038029.75
] | [
3.7294106483459473,
-8.931347846984863,
-1.005948543548584,
-5.000575065612793,
-15.617847442626953,
-4.492520809173584,
5.367608070373535,
-5.623462200164795,
-0.7514879703521729,
45.35786056518555,
-21.752763748168945,
1.704988956451416,
1.2385568618774414,
-2.9213342666625977,
2.17268... |
[H:7]/[C:1](=[N:15]/[N:14]([H:5])[H:6])/[N:16]([H:8])[S:18][H:9].[H:13][C@@:4]1([C@:2]([C:3]1([H:11])[H:12])([H:10])[Cl:19])[F:17] | [
-2.0917880535125732,
0.08880600333213806,
-0.46915900707244873,
1.4018199443817139,
1.1140259504318237,
-0.17533500492572784,
1.8276580572128296,
-0.1076660007238388,
-0.9439870119094849,
1.5909080505371094,
-0.18107199668884277,
0.5279120206832886,
-2.168450117111206,
-0.32250601053237915... | [
-803273.3125
] | [
-18.789934158325195,
-16.68697738647461,
1.850425124168396,
2.6926095485687256,
9.421929359436035,
-0.4148654043674469,
21.352739334106445,
19.606449127197266,
-10.886398315429688,
7.474124431610107,
23.554157257080078,
7.816970348358154,
1.8046014308929443,
1.137765645980835,
-0.4671020... |
[H:9][C:2](=[S:16])[N:12]([H:7])[H:8].[H:4][N:10]([C:1](=[O:14])[N:11]([H:5])[S:15][H:6])[O:13][H:3] | [
-1.1396759748458862,
1.0228919982910156,
0.08354900032281876,
1.7051019668579102,
-1.0041069984436035,
-0.06370600312948227,
1.7162280082702637,
1.0366129875183105,
-0.6901829838752747,
-0.1434040069580078,
2.704704999923706,
-0.3452320098876953,
-0.3406110107898712,
-0.5477809906005859,
... | [
-747649.9375
] | [
1.1954759359359741,
5.430780410766602,
1.7478504180908203,
12.365650177001953,
-15.535388946533203,
15.80440902709961,
-12.378694534301758,
11.512341499328613,
3.7968637943267822,
-0.6971026659011841,
-1.7974247932434082,
2.5214030742645264,
-8.85623550415039,
4.867198944091797,
0.675754... |
[H:12][C:4]1=[C:5]([C:2](=[C:1]([H:10])[S:20][H:9])[C:3](=[N:16]1)[H:11])[F:17].[H:14][C:8](=[C:7]([H:13])[C:6]([F:18])([F:19])[Cl:21])[H:15] | [
-2.7486579418182373,
0.3237000107765198,
-0.10133600234985352,
-4.043896198272705,
-0.02553899958729744,
-0.24632099270820618,
-4.664278984069824,
-1.3022209405899048,
-0.46915900707244873,
-6.301764011383057,
0.0851769968867302,
-0.04717300087213516,
-5.322755813598633,
0.9080880284309387... | [
-954837.375
] | [
-4.072210311889648,
-7.340603351593018,
7.080206394195557,
-15.263874053955078,
69.23382568359375,
-5.176084995269775,
-55.37938690185547,
-34.074180603027344,
51.33372497558594,
-124.73617553710938,
-48.181129455566406,
30.939762115478516,
103.61549377441406,
33.286224365234375,
19.9136... |
[H:12][C:5](=[S:18])[C:4]([H:10])([H:11])[C:3]([H:8])([H:9])[F:15].[H:6][O:13][C:1](=[S:16])[C:2](=[S:17])[O:14][H:7] | [
2.6506710052490234,
0.08032199740409851,
-0.2703000009059906,
1.4094890356063843,
-0.5369129776954651,
0.36239299178123474,
-2.019124984741211,
1.4125880002975464,
1.209663987159729,
-1.6972310543060303,
0.3265630006790161,
0.19186000525951385,
-2.8953208923339844,
-0.02936599962413311,
... | [
-1028812.1875
] | [
-2.979170322418213,
3.710057020187378,
-3.128817319869995,
14.00443172454834,
-6.727529048919678,
2.859417676925659,
-2.255409002304077,
-12.305488586425781,
0.1638282984495163,
-66.757568359375,
-4.080723285675049,
-15.913668632507324,
-6.1625590324401855,
3.296444892883301,
3.546509742... |
[H+:6].[H:7][N-:11]/[C:2](=[N:10]\[H:5])/[N:12]([H:8])[S:16][H:9].[H:3][O:13][C:1](=[S:15])[O:14][H:4] | [
3.0424129962921143,
0.17881299555301666,
-0.04834600165486336,
-2.527940034866333,
0.8392230272293091,
-0.006525999866425991,
2.5810201168060303,
1.7002880573272705,
-0.5193380117416382,
3.7035911083221436,
-1.3958779573440552,
0.48730599880218506,
-2.965867042541504,
2.7898659706115723,
... | [
-747619.5625
] | [
29.544071197509766,
14.640778541564941,
37.152095794677734,
-38.5474967956543,
1.2626954317092896,
47.642486572265625,
-75.20594024658203,
63.831878662109375,
-40.79515075683594,
10.235453605651855,
6.992550849914551,
14.519631385803223,
35.57415771484375,
-21.337270736694336,
17.5059127... |
[H:12][C:3](=[N:16][S:20][C:2]([H:10])([H:11])[S:19][C:1]([H:7])([H:8])[H:9])[H:13].[H:15][C:6](=[S:21])[C:5](=[O:17])[C@:4]([H:14])([F:18])[Cl:22] | [
0.1174049973487854,
-2.5978739261627197,
-1.1741540431976318,
-1.974092960357666,
-0.9642050266265869,
-0.5602650046348572,
-4.993840217590332,
1.3247480392456055,
0.0842910036444664,
2.866931915283203,
-0.40867701172828674,
0.37735700607299805,
2.2982048988342285,
0.9992470145225525,
0.... | [
-1329317.875
] | [
-22.006738662719727,
-20.82256507873535,
-23.63178062438965,
-24.15846061706543,
-19.384910583496094,
-7.299698352813721,
2.0333616733551025,
-2.4568729400634766,
-2.951420783996582,
18.793603897094727,
-4.754011154174805,
16.26204490661621,
-0.8484063148498535,
2.015434503555298,
7.5333... |
[H:3][C:1]1=[N:12][O:17][N:11]=[N:10]1.[H:9]/[N:16]=[C:2](/[N:15]([H:7])[H:8])\[N:14]([H:6])[N:13]([H:4])[H:5] | [
-2.363171100616455,
0.012875000014901161,
-0.2922289967536926,
1.7162270545959473,
-0.027705000713467598,
-0.047540999948978424,
-3.229595899581909,
0.35681799054145813,
-0.8451610207557678,
-0.24641700088977814,
1.8423830270767212,
0.11364900320768356,
0.7844840288162231,
2.27729511260986... | [
-338098.9375
] | [
-7.323598861694336,
-1.0231074094772339,
-9.897543907165527,
17.61113166809082,
-2.157775640487671,
3.22847843170166,
6.137537956237793,
-1.9162322282791138,
3.6927926540374756,
6.550060272216797,
1.4695109128952026,
-8.450323104858398,
1.5328824520111084,
1.8311282396316528,
-4.32787895... |
[H:11][C:3]([H:12])([H:13])[N:21]([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[F:23].[H:9][C:2]([H:10])(/[C:1](=[N:20]\[H:8])/[N:19]([H:7])[S:24][H:6])[F:22] | [
-1.7839879989624023,
-0.5232470035552979,
0.39433300495147705,
-1.1014070510864258,
0.43686598539352417,
-0.5607519745826721,
3.2108609676361084,
2.1422669887542725,
0.6629300117492676,
3.117486000061035,
0.1635960042476654,
-0.7193760275840759,
3.0809550285339355,
-1.345404028892517,
-0... | [
-602695.1875
] | [
0.5153080224990845,
-4.145286560058594,
3.616161346435547,
-7.7852067947387695,
0.2558930516242981,
-3.188770055770874,
1.3913012742996216,
4.443636894226074,
0.19211368262767792,
0.8488996624946594,
1.3130335807800293,
-8.5427885055542,
7.772480487823486,
4.787824630737305,
-5.333831310... |
[H:7]/[N:11]=[C:2](\[N:10]([H:5])[H:6])/[N:12]([H:8])[S:16][H:9].[H:3][O:13][C:1](=[O:14])[S:15][H:4] | [
-3.285191059112549,
0.2376530021429062,
0.30528199672698975,
2.3591740131378174,
1.0368139743804932,
-0.15573999285697937,
-4.036696910858154,
0.4077570140361786,
-1.3718969821929932,
-1.7634899616241455,
-1.3606899976730347,
0.6587600111961365,
0.7009260058403015,
2.2237548828125,
-0.77... | [
-747662.75
] | [
-4.910274982452393,
7.5991597175598145,
55.130775451660156,
-47.26441192626953,
-13.477425575256348,
-16.61020851135254,
-18.051973342895508,
22.807653427124023,
28.34623908996582,
-31.009445190429688,
-8.528752326965332,
-28.959150314331055,
3.1923441886901855,
10.649924278259277,
-8.03... |
[H:20][C:8]#[C:7][C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[F:22].[H:14][C:4](=[C:3]([H:13])[O:21][C:2]([H:11])([H:12])[C:1]([H:9])([H:10])[Cl:23])[H:15] | [
-2.970362901687622,
-0.20822599530220032,
0.9190430045127869,
-1.8876980543136597,
0.7492650151252747,
0.47656500339508057,
0.1046459972858429,
0.7386090159416199,
-0.7680879831314087,
0.3543800115585327,
2.0388400554656982,
-0.6193720102310181,
1.8805840015411377,
0.3312390148639679,
0.... | [
-594317.3125
] | [
3.4585797786712646,
0.9047114849090576,
4.665010452270508,
-4.283979892730713,
2.331611156463623,
-2.3356404304504395,
-62.375553131103516,
53.45197677612305,
-81.31082153320312,
-25.762718200683594,
12.724045753479004,
-6.478074073791504,
51.01291275024414,
-0.645987868309021,
29.991411... |
[H:13][C:5]1=[C:4]([C:7](=[C:6]([O:14]1)[Cl:19])[F:17])[S:18][H:12].[H:10][C:3](=[C:2]([C:1]([H:8])([H:9])[F:15])[F:16])[H:11] | [
-0.8666579723358154,
-0.8128039836883545,
1.281754970550537,
-1.7795560359954834,
-1.3142520189285278,
0.19280800223350525,
-2.7730250358581543,
-0.6242730021476746,
-0.36132198572158813,
1.6534019708633423,
-0.3256079852581024,
-0.2161960005760193,
0.6366519927978516,
-1.1500810384750366,... | [
-943310.8125
] | [
-11.858314514160156,
-12.10072135925293,
71.4224624633789,
-90.09021759033203,
-12.44241714477539,
27.15781021118164,
-78.12921905517578,
-18.044208526611328,
29.130754470825195,
24.93235969543457,
-10.826165199279785,
-23.320180892944336,
54.901371002197266,
-6.428475856781006,
-57.4852... |
[H:16]/[C:7](=[C:6](/[C:5](=[O:20])[O:19][H:15])\[Cl:22])/[Cl:23].[H:14][C:4](=[S:21])[N:17]([H:13])[C:3]([H:11])([H:12])[C:2](=[O:18])[C:1]([H:8])([H:9])[H:10] | [
4.251516819000244,
0.5669639706611633,
1.5699830055236816,
4.820761203765869,
0.10433900356292725,
0.25290200114250183,
3.8600969314575195,
-0.06176000088453293,
-0.9298819899559021,
1.4791059494018555,
0.4350369870662689,
-0.45660099387168884,
-1.5639499425888062,
-0.23392200469970703,
... | [
-1174125.125
] | [
2.9650802612304688,
-0.6862393617630005,
1.262701392173767,
1.412278413772583,
-2.9221582412719727,
-2.467386484146118,
-0.7489538788795471,
0.6588030457496643,
-1.9117510318756104,
12.76510238647461,
-3.0241591930389404,
13.828042984008789,
-16.815143585205078,
-3.5512173175811768,
-5.6... |
[H:11][C@:2]([C:1]([H:9])([H:10])[N:22]([H:7])[H:8])([C:3]([H:13])([H:14])[S:25][H:15])[S:24][H:12].[H:18][C:5]([H:19])([C:4]([H:16])([H:17])[F:23])[C:6]([H:20])([H:21])[Cl:26] | [
-1.5871000289916992,
1.3682689666748047,
-0.27928200364112854,
-1.3979549407958984,
-0.11526399850845337,
0.06380199640989304,
-2.5119259357452393,
-0.9935060143470764,
-0.5155460238456726,
3.024116039276123,
-1.3693159818649292,
0.17949900031089783,
3.00394606590271,
-0.2625240087509155,
... | [
-1034568.75
] | [
2.18245267868042,
1.036636471748352,
1.0392097234725952,
-1.1947052478790283,
1.3276582956314087,
0.35189950466156006,
2.4992661476135254,
-1.9147902727127075,
-3.406773805618286,
1.1816802024841309,
-3.0470941066741943,
4.152515411376953,
-1.7123101949691772,
0.9447092413902283,
0.78889... |
[H:22][C@@:8]1([C@@:6]([C:7]1([H:20])[H:21])([C:5]([H:16])([H:17])[H:18])[S:26][H:19])[O:25][H:23].[H:12][C:3]1([C:2]([C:4]([O:24]1)([H:14])[H:15])([C:1]([H:9])([H:10])[H:11])[Cl:27])[H:13] | [
2.1929380893707275,
-1.553436040878296,
-0.7455390095710754,
2.6436219215393066,
-0.2326429933309555,
-0.1537099927663803,
1.9918489456176758,
1.005350947380066,
-0.7857409715652466,
1.8672820329666138,
0.20441600680351257,
1.0962990522384644,
-1.0797150135040283,
-0.21421800553798676,
1... | [
-829939.5625
] | [
1.0426164865493774,
0.6652799844741821,
0.46688026189804077,
-0.7207479476928711,
-1.2551014423370361,
-1.1430864334106445,
5.944833755493164,
2.978925943374634,
-8.8021821975708,
10.791568756103516,
-1.0571891069412231,
7.2915778160095215,
-9.457892417907715,
-11.904560089111328,
-1.233... |
[H:6]/[C:1](=[N:12]/[H:7])/[N:11]([H:5])[N:10]([H:3])[H:4].[H:9][N:16]1[C:2](=[O:17])[N:13]=[N:14][N:15]1[H:8] | [
-2.0373589992523193,
-0.4535459876060486,
0.06179799884557724,
2.0180459022521973,
0.4746420085430145,
-0.25421300530433655,
-1.3795559406280518,
2.0761470794677734,
-0.6778619885444641,
-1.5982869863510132,
2.090693950653076,
0.9608950018882751,
-3.6195549964904785,
0.7448239922523499,
... | [
-338115.1875
] | [
-8.545531272888184,
-22.48638916015625,
-23.989845275878906,
23.027799606323242,
18.071725845336914,
-1.2120134830474854,
-0.08582024276256561,
-1.133028268814087,
1.0899794101715088,
-4.873220443725586,
-0.7954190969467163,
-4.024125099182129,
-2.9065957069396973,
3.881530284881592,
-1.... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.