product_name stringlengths 41 41 | product_smiles stringlengths 25 127 | stdinchikey stringlengths 28 28 | target_affinity float64 0.55 10.6 | file_num int64 0 94 |
|---|---|---|---|---|
AA916E11B7DAFAD3_63BEA76B2E83B86C_1031_UN | CC1=C[N](N=C1[N]2C(=C(C(=C2C)C(OCC)=O)C)C)C3CCCCC3 | YIZQLBOQNALSMM-UHFFFAOYSA-N" | 2.455603 | 75 |
8BBC36136498937D_80C4197E45943478_1031_UN | CC1(CCCC1)OCC[N]2C3=C(C(=C2C)C(OCC)=O)CCC3 | XBWFEJYCLJPLNP-UHFFFAOYSA-N" | 2.453846 | 75 |
9F740077CD5930D3_F7E824BA0E973472_1031_UN | COCC3(CC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCC3 | PKKSURKDKBBRCD-UHFFFAOYSA-N" | 2.453619 | 75 |
E82BDF7E385FA7A3_4E27A509404368EA_1031_UN | [N]2(C[C@]1(CC[C@H](CC1)CO)F)C3=C(C(=C2C)C(OCC)=O)CCC3 | LATMAILLNVZBDB-QUWSVYMGSA-N" | 2.451628 | 75 |
7FE9D5A7EB54D473_2D627F983748FA75_1031_UN | [N]3(CCCN2N=C1CCCCN1C2=O)C(=C(C(=C3C)C(OCC)=O)C)C | IXSZTZYMQTUHEJ-UHFFFAOYSA-N" | 2.445558 | 75 |
15F836AD6E58F85E_25EAE7A9D4FB4BF0_1031_UN | CC1=C[N](N=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4CCCCC4 | GWCPMCYNKPTHHH-UHFFFAOYSA-N" | 2.444542 | 75 |
F857A126CDD0B05E_8DA0D280909D44AB_1031_UN | [N]3(C1=NC(=C(C=N1)Br)N2CCOCC2)C4=C(C(=C3C)C(OCC)=O)CCC4 | JDNPLCFLZPLIFT-UHFFFAOYSA-N" | 2.434822 | 75 |
85AC7DFCEABDE226_62CA16890C3CC3DF_1031_UN | [N]4(C3=NC1=C(CC2(CC1)CCOCC2)S3)C5=C(C(=C4C)C(OCC)=O)CCC5 | JEURECXSNOLFHB-UHFFFAOYSA-N" | 2.434291 | 75 |
BFE8DA2106E64AF7_5F71A208CDACF783_1031_UN | CSC1=NC(=NC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C(F)(F)F | OPRKFIZECOYRLR-UHFFFAOYSA-N" | 2.433734 | 75 |
299BD124E67F3BB5_18761A915109E49F_1031_UN | [N]3(C1=NC(=CS1)CN2CCCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4 | CJOLDOKSBHWROP-UHFFFAOYSA-N" | 2.416974 | 75 |
6673F86498225B3F_3EE7ADC307E4E65E_1031_UN | CSC2=NN=C(CCC[N]1C(=C(C(=C1C)C(OCC)=O)C)C)[N]2C3CCCC3 | SDHWJQAKHDREAF-UHFFFAOYSA-N" | 2.412279 | 75 |
FC9164EF5F7A7462_D92549A8F14B8D67_1031_UN | COCCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCC3 | HETVXULDLOVCJL-UHFFFAOYSA-N" | 2.410953 | 75 |
F73C94E9CC947D86_37350ADA00BD4D0F_1031_DP | NCCC1=NC(=NO1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3 | YFBHHGNSNHJDKL-UHFFFAOYSA-N" | 2.403913 | 75 |
58848F36D513AF9F_B17FA8B7E20F7E33_1031_UN | C[N]1N=CC(=C1)C2=C([N]3C(=N2)CCCC3)[N]4C5=C(C(=C4C)C(OCC)=O)CCC5 | HIDGCPZFYNQRSU-UHFFFAOYSA-N" | 2.372399 | 75 |
930B99C5D9168D76_61DA1536CF2644E9_1031_UN | C[N]2N=C1CCOCC1=C2[N]3C4=C(C(=C3C)C(OCC)=O)CCC4 | KBAPARBEWMVCSS-UHFFFAOYSA-N" | 2.363812 | 75 |
F78F3EE7BBB027E1_383FFF24DF626A8C_1031_UN | [N]4(C1=NC2=C(C=N1)CC3(CC2)OCCO3)C5=C(C(=C4C)C(OCC)=O)CCC5 | QCGXLMUCCVCKBI-UHFFFAOYSA-N" | 2.359118 | 75 |
B1D03C2B28B93217_8AEDDE3177B8D89D_1031_UN | CC3=NN=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)[N]3C4CC4 | PNAODSIORGCSIC-UHFFFAOYSA-N" | 2.344606 | 75 |
74550618EE16F287_EB8FD5F296A26E31_1031_UN | [N]3(C1=C(C#N)C=N[N]1C2CCCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4 | JXMIKKANAAMMSQ-UHFFFAOYSA-N" | 2.344562 | 75 |
C44733B447D358FD_A530A72BD681742D_1031_UN | [N]3(CC12N(CCC1)CCC2)C(=C(C(=C3C)C(OCC)=O)C)C | RSAJNUPGTOLBCD-UHFFFAOYSA-N" | 2.342406 | 75 |
698B60577D096AB6_BABBA6E5A99D47AB_1031_UN | [N]3(CC1(CCCCC1)N2CCCCC2)C(=C(C(=C3C)C(OCC)=O)C)C | UDNKCMDXDXFEHN-UHFFFAOYSA-N" | 2.341354 | 75 |
15605C5CE338700C_171199F8E70CF2F2_1031_UN | COCCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCCC3 | RFRWITHJNSHTEL-UHFFFAOYSA-N" | 2.338942 | 75 |
8B7D52D15DFEC12A_2AFC6DC4507B07E1_1031_UN | COCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCC3 | OWYQWLIDDJWICP-UHFFFAOYSA-N" | 2.337285 | 75 |
440F81FE4708AC66_39D1F967DCCE8C4E_1031_UN | CSC1(CCCCC1)C[N]2C3=C(C(=C2C)C(OCC)=O)CCC3 | NMVQCNORUWCXAF-UHFFFAOYSA-N" | 2.322911 | 75 |
656793F4201D7DAA_E0B77C343A5C254E_1031_UN | CC[N]1C4=C(N=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)CCCC4 | AUTKODXUJOJUBZ-UHFFFAOYSA-N" | 2.307703 | 75 |
81BB9890C62E9323_4467C2A37D869C62_1031_UN | C[N]1N=C(N=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)N4CCOCC4 | JUJBALXJMQYFAV-UHFFFAOYSA-N" | 2.304433 | 75 |
3DD56E8EDEEA69C2_614F8C8FA7CAE5A2_1031_UN | [N]4(C3=NC1=C(CC2(CC1)OCCO2)S3)C5=C(C(=C4C)C(OCC)=O)CCC5 | OUWXKVSJOPHYFQ-UHFFFAOYSA-N" | 2.299568 | 75 |
F3ED2C71B768A1CC_EF4A7418B94C16E4_1031_UN | CC1=CC(=N[N]1C2CCCCC2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4 | KTTUXVKXIYSHRF-UHFFFAOYSA-N" | 2.295426 | 75 |
2C506E1FE8F22A51_0D770AFC34C05626_1031_DP | NCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCC3 | ZXWQDVQXEPQXCL-UHFFFAOYSA-N" | 2.294171 | 75 |
70B65BC8658379E0_D23C6909841A93E9_1031_DP | NC1CCN(CC1)C2=N[NH]C(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4 | UGAMMAZVZBCVOQ-UHFFFAOYSA-N" | 2.291691 | 75 |
DB31A57A9BBEF62D_CDB7287E48846916_1031_UN | [N]3(C2=NC1=C(CCCCCC1)S2)C4=C(C(=C3C)C(OCC)=O)CCC4 | LONHNJKVZULGTI-UHFFFAOYSA-N" | 2.269198 | 75 |
EF664AB85A8B4F8E_CCBBDEB15737A30D_1031_UN | [N]4(C2=NC1=C(CCOC1)[N]2C3CC3)C5=C(C(=C4C)C(OCC)=O)CCC5 | SOVJJCPMNJSBKT-UHFFFAOYSA-N" | 2.257606 | 75 |
189BCBAE57944D19_995CD2625900CF19_1031_UN | [N]4(C3=NC1=C(CC2(CC1)CCCCC2)S3)C5=C(C(=C4C)C(OCC)=O)CCC5 | QUQNFMNQWZKGCB-UHFFFAOYSA-N" | 2.255343 | 75 |
20961733AE77B83B_758D27354F2722CE_1031_UN | C[N]3N=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)N=C3N4CCOCC4 | GHNXJKZUQXIDCR-UHFFFAOYSA-N" | 2.23832 | 75 |
5B75BC4D4A71E655_C3CF9A436438A468_1031_UN | COCC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CCCCC3 | ISEYCTWOZBCAGL-UHFFFAOYSA-N" | 2.222571 | 75 |
2E98E4CE1FAF4BA9_F282B7F733EB91CF_1031_UN | [N]2(C[C@]1(C[C@H](C1)CO)F)C3=C(C(=C2C)C(OCC)=O)CCC3 | COHGYOAZBYOCEG-QASKLWRZSA-N" | 2.209324 | 75 |
9A378EC5A070397F_CE99270D0AFE241B_1031_UN | [N]2(C[C@]1(C[C@@H](C1)CO)F)C3=C(C(=C2C)C(OCC)=O)CCC3 | COHGYOAZBYOCEG-LAUQKZGBSA-N" | 2.209301 | 75 |
1B675DFD8B365173_16F0D513AD071318_1031_UN | [N]3(C1=NC2=C(C(=N1)Cl)CCCC2)C4=C(C(=C3C)C(OCC)=O)CCC4 | TVCKLVAIKSENNZ-UHFFFAOYSA-N" | 2.196755 | 75 |
B36AC062E13F1F7D_E641EE28486586C5_1031_UN | CC[N]1C4=C(N=C1[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)COCC4 | BDVTZCXYXAZXKK-UHFFFAOYSA-N" | 2.195106 | 75 |
67B9EE9224A1469F_54789537A7B19CAB_1031_UN | CC1=C(SC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C#N | AWKMTKKZOBSXFA-UHFFFAOYSA-N" | 2.135773 | 75 |
6756B59BCF4015F2_78B3ED01FD9C15C2_1031_UN | CSC3=NN=C(CCC[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)[N]3C4CCCC4 | OGZFLJJYLWQRCB-UHFFFAOYSA-N" | 2.135328 | 75 |
2A5D43054AFD50F5_6D81CDDA7F6FEC3C_1031_DP | N[C@H]4CCC1=C(SC(=N1)[N]2C3=C(C(=C2C)C(OCC)=O)CCC3)C4 | ZQMGWHBAYSWCNE-NSHDSACASA-N" | 1.971237 | 75 |
0256E2911D99EC3E_141F5B2F850E3223_1031_UN | C[N]3N=C([N]1C2=C(C(=C1C)C(OCC)=O)CCC2)C4=C3CCOC4 | MQBKCQPUARXYCH-UHFFFAOYSA-N" | 1.691386 | 75 |
92262740E46A6C14_A5663B993492138E_1031_UN | CON=C1CCCC2=C1SC(=N2)[N]3C4=C(C(=C3C)C(OCC)=O)CCC4 | SKKLWOYYWDZLRA-KGENOOAVSA-N" | 1.456683 | 75 |
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