CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
129,255,098 | CCOC(=O)C(C)(CC(C)N1CCCCCC1=O)CC(C)(CC)C(=O)NC(C)(C)CC(C)(C)C |
1,785,665 | O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12 |
136,998,566 | CC(=O)c1cc2cc(CN(CC(=O)OC(C)(C)C)C(=O)c3cccc4cc(OC(=O)c5ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc5)ccc34)ccc2s1 |
141,920,351 | Cc1ccc2c(c1)N(C1CCCN(CCc3ccc(F)cc3)CC1)C(=O)C2=O |
136,259,032 | O=Cc1csc(-c2ccccc2O)n1 |
795,989 | O=C(Oc1ccccc1-c1ccccc1)c1ccco1 |
170,951,781 | CN(CCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(C3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1)C1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1 |
132,155,135 | CCNC1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O |
135,210,683 | COC(=O)c1ccc(C(=O)NC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(C(=O)OC)c(=O)n2OCc2ccccc2)n(OCc2ccccc2)c1=O |
143,092,833 | CCCOc1cc2c(Oc3ccc4c(ccn4C(C)=O)c3)ccnc2cc1OC1[C@H](C)C12CC2 |
160,453,331 | CC=C(C)C1CCC(O)CC1.CC=C(C)C1CCCC(O)C1.CC=C(C)C1CCCCC1O.CC=CCC1CCC(O)CC1.CC=CCC1CCCC(O)C1.CC=CCC1CCCCC1O.CCC=CC1CCC(O)CC1.CCC=CC1CCCC(O)C1 |
155,136,201 | C/N=C1\C=C(OC)C(OC)=C\C1=C(\C)Cl |
23,612,861 | CCn1c(CN2CCCCCC2)nc2cc(NC(=O)C(C)C)ccc21 |
42,458,201 | COC(=O)CCC(=O)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 |
66,622,323 | COC(=O)CCC[C@@H](COC(=O)Nc1nnc(-c2ccc(F)cc2)s1)N(NCc1cccc(F)c1F)C(C)=O |
166,051,613 | Cc1ccc2c(oc3c(-c4ccc5c(c4)[Ge](C)(C)c4ccccc4C5(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C |
157,934,298 | CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
59,009,513 | C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cc(COc2ccccc2)ccc1NC)C(C)C |
135,400,897 | Oc1ccccc1/C=N/Nc1nc2ccccc2o1 |
163,378,722 | CCOC(=O)C1(C)CC(c2cc(-c3ncc([N+](=O)[O-])cc3Cl)c(F)cc2Cl)=NO1 |
21,049,722 | CCOCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(C)cc3)cc2)cc1 |
13,300,527 | CCCCCC[n+]1cccc2cc(O)ccc21 |
141,567,406 | O=C(OC(c1ccccc1)c1ccccc1)C(Cl)c1cccs1 |
155,737,352 | CC(C#N)CC(C#N)CC(C#N)C[C@@H](C)C#N |
54,291,065 | CCOC(=O)C(=Cc1c(Cl)cccc1Cl)c1csc(N)n1 |
144,047,078 | CP/C=C/c1ccccc1 |
60,769,825 | CC(=O)NC(C)Cc1ccccc1Cl |
164,119,327 | O=C(N=C1CCC(Nc2cc(N3CCOCC3)cc3nccnc23)CC1)OCCO |
1,333,152 | CCc1cc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c(CN(C)C)c1O |
125,443,562 | O=C(NCC1CCC(c2nc3ccccc3[nH]2)CC1)[C@H]1C=CCN1 |
623,057 | c1ccc(B2N(c3ccccc3)N=NN2c2ccccc2)cc1 |
158,068,492 | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC(=O)CC2CCCCC2)ccc1OC.CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC(=O)c2ccccc2)ccc1OC |
22,134,912 | CCOC(=O)CN(C(=O)OC(C)(C)C)c1nccs1 |
100,569,312 | CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O |
130,273,617 | O=C(O)Oc1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)cn1 |
156,308,360 | c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc3c4c2sc2cccc(c5cccc6c7ccccc7n3c56)c24)cc1 |
97,445,513 | CCn1nc(-c2csc(C)n2)nc1[C@H]1CC(=O)N(c2cccc(O)c2)C1 |
66,825,411 | CCNc1cc(-c2ccc(N)cc2)sc1C(=O)O |
1,417,348 | COc1cc2c(cc1OC)-c1nnc(-c3ccccc3[N+](=O)[O-])n1C(C)(C)C2 |
94,181,215 | CCO[C@@H](CC)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 |
100,243,912 | CCCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 |
117,706,028 | O=C(c1cccc2ccccc12)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21 |
89,520,287 | CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)OCc2ccccc2)cs1 |
140,575,695 | CC1CCC(C(C)C)C(OCC2CCC(N)CC2)C1 |
167,669,820 | O=C(CCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O |
130,287,509 | CCOc1cc(-c2nc(CN(C)C(=O)c3ccccc3OCC)co2)ccc1OC |
155,016,842 | CNc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)c1 |
97,544,994 | COC(=O)[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2C)C1 |
140,088,856 | CC1=C(C(=O)O)C(c2cccc(NS(C)(=O)=O)c2)C(C(=O)OC(C)C)=C(C)N1 |
71,848,144 | N#CCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)C1CCCCCC1 |
12,405,801 | COC(=O)CCN(CCC(=O)OC)CCc1ccccc1 |
155,651,659 | Cc1cccc(C)c1-n1ccnc1-n1c2ccccc2c2ccc(Oc3cc(-c4ccccc4)cc(N4[CH]N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)C=C4C(C)(C)C)c3)cc21.[Pt] |
87,079,996 | C=CC(=O)OCCC[Si](OCC)(OCC)OCC.CCO[Si](OCC)(OCC)OCC |
136,440,417 | CC(C)(CO)C(=O)SCCOP(N)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1O |
155,062,395 | C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc3c(c2)C(C)c2cc(OCCCOC(O)C(=C)CC(=O)OC)ccc2-3)cc1 |
18,629,114 | Cc1c(F)c(F)nc(Oc2ccc3c(c2)OCO3)c1F |
44,194,990 | CC(C)C[C@H](NC(=O)c1ccc(-c2csc(N3CCN(C)CC3)n2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21 |
22,094,578 | CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OCC[N+]3(O)C(=O)c4ccccc4C3=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 |
154,483,108 | Cc1nc2cccc(OCC3CCCN(C(=O)C(C)I)C3)c2c(N)c1C(=O)O |
160,253,996 | Cc1nn(C)c(C)c1CCC(=O)c1cccc(C(=O)CC(C)C)n1 |
143,045,484 | CCCCCCc1c(C)c(S)c(N2CCN(C(C=O)C3(C(N)=O)CCN(C)CC3)CC2)c(S)c1S |
144,484,438 | C/C=N/C(C)=C\C(C)C.CC |
167,483,593 | C[C@@H]1CNc2c(oc3ccc4nc(Oc5nc(Cl)ncc5C(F)(F)F)ccc4c23)C(=O)N1 |
154,401,521 | N#CC1=CC=NNOOc2ccccc2C=CC=CC=CC=C1 |
32,407,747 | COCCN(Cc1ccco1)C(=O)c1ccc(Cn2ccccc2=O)o1 |
138,579,473 | C[C@H](NC(=O)C1=C(NCc2ccc(C(I)/C=C3C(=N/I)\NC(=O)N\3C)cc2)N=CC(C#N)C1)c1ccc(F)cc1 |
96,579,656 | C[C@H](C(N)=O)N1CCCn2nc(CCC(=O)N3CCN(C)CC3)cc2C1 |
121,365,256 | O=CCN1CCc2c(c(Br)nn2C2CCOC2)C1 |
277,076 | CS(=O)(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO |
142,185,772 | Cc1ccc(-c2cccc(CCCOc3ccc([S+]([O-])C4(C(N)=O)CCOCC4)cc3)c2)s1 |
7,236,763 | CCOC(=O)N1CCC2(CC1)[C@H](C(=O)c1ccccc1)C2(C#N)C#N |
59,411,150 | CCOc1ccc([C@H]2CC(CNS(=O)(=O)c3cc(F)ccc3F)=NN2c2ccc(Cl)cc2Cl)cc1 |
70,123,065 | O=C(O)ON1C2CC(c3ccccc3)C(C2)N1OC(=O)O |
67,606,432 | CC(C)CCCC(C)CCCCOc1ccc(CC[C@@](N)(CO)CC2CC2)c(O)c1 |
9,908,250 | COC(=O)C(=O)OCC1Cc2c(sc(NC(=O)C(=O)O)c2C(=O)O)CO1 |
53,781,605 | CC(=O)Oc1ccc2c(c1)OC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(C)=O)[C@@H]2OC(C)=O |
33,169,341 | CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 |
146,466,293 | CC(C(=O)O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C |
75,409,899 | CCCCN(CCO)CCOB(O)c1ccc(Br)cc1F |
163,931,276 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)ccc4c3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc21.c1ccc(-c2ccc(N(c3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc7ccccc7c6)cc5)ccc4c3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.c1ccc(-c2ccccc2N(c2ccc3cc(-c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)ccc3c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)... |
89,975,874 | CCCCOC[C@@H](O)[C@@H](O)OC1COC(C)O[C@H]1C |
155,318,819 | C[C@@H](N)c1cc(F)c(F)c2c1OC(C)(CN=[N+]=[N-])C2 |
59,303,124 | CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)nc(SC)n1Cc1ccccc1 |
132,183,305 | CCOCCC1C=C(N(C)C=O)N(CCC(C)NC(=O)c2ncn(Cc3ccccc3F)n2)N1 |
166,140,222 | C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CCC(N)CC2)OC1=O |
134,337,950 | c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)nc(-c4ccccc4)c3c2)cc1 |
67,668,482 | CCCN[C@H]1C[C@H](CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
122,594,447 | C[C@H]1OC(O[C@H]2[C@@H](O)CC(O[C@H]3[C@@H](O)C[C@H](O[C@@H]4CC[C@@]5(C)[C@H](CCC6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1OCCCCCC(=O)N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O |
161,469,366 | CC(C)CC(=O)c1ccc(-c2ccccc2)cc1.CC(C)CC(=O)c1ccc(C2CCCCC2)c(Cl)c1.CC(C)c1cccc(C(=O)c2ccccc2)c1N.CC(C)c1ccccc1Nc1c(Cl)cccc1Cl |
70,473,909 | COC(OC)[C@@H]1CC2CC([C@H]1CCOCc1ccccc1)C2(C)C |
143,056,184 | C=C(/C=C/OC)/N=C/c1csc(NC(C)C)n1.C=CCC(=C)CO.CC |
144,828,691 | CC(C)N.[H]/N=C(\N)c1cc(/N=C(\N=C\N)c2[nH]ccc2CN2CCC(N)CC2)cc(C(F)F)c1 |
126,347,649 | CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2CC)sc2c1CCCC2 |
157,266,878 | C.CC(=O)Nc1ccc(C(=O)Nc2cc(Br)ccc2NC(=O)OC(C)(C)C)cc1.Nc1cc(Br)ccc1[N+](=O)[O-] |
136,265,453 | Oc1ccc(-c2nnc(-c3cc(O)c(O)cc3Br)s2)cc1O |
160,261,503 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)c5)ccc3n4-c3ccccc3)cc21.c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cc(-c4cccc5c4oc4c(-c6cccc... |
96,096,171 | Cc1cccc2nc(CNC(=O)N[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)cn12 |
135,636,175 | Cc1cc2[nH]c(=O)cc(CSc3nccc(-c4ccc(Br)cc4)n3)n2n1 |
67,914,142 | C=Cc1ccccc1.CCCCC(CC)CC(C)N(CC)CC |
51,080,437 | COc1cc(C)c(S(=O)(=O)NCCCn2cncn2)c(C)c1 |
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