CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,108,096 | COc1cccc(CN(C)C(=O)C[C@H](O)c2cccc(F)c2)c1 |
89,273,940 | CCCCCCCCCCCCCCCCCC1OCC(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](C)C(=C2C)C3(C)C)[C@@H](C)c2ccccc2)O1 |
167,242,978 | CC(C)NCCOCCOCCOCCOCCCCCn1cc(C(C)C)nn1 |
89,331,641 | C=C/C=C(\C=C/N)C1=C(c2ccc(CC)cc2)NNC1(C)N1CCN(C)CC1 |
130,321,412 | Cc1nc(OC/C(N)=C/Nc2ccc(F)c(C(C)(F)F)c2)ncc1Cl |
144,925,755 | O=CNCCC(O)CCNCCCc1ccccc1 |
171,060,446 | O=C1Oc2ccn(n2)OC(=O)C(O)C1O |
124,743,061 | Cc1csc(N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)[C@H]3C[C@H]3C)CC2)n1 |
70,096,675 | Cc1c(NC(=O)OC(C)(C)C)ccc2nc(NC(C)(C)C(=O)N3CCCC3)oc(=O)c12 |
13,893,722 | CC[C@H]1C(C)(C)CCC[C@]1(C)C1CCOC1C |
145,118,975 | CCN1CCN(C2CCC2)C[C@H]1C |
126,121,982 | C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1cccc(Cl)c1 |
157,327,881 | Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CN[C@@H]1CCCC[C@H]1NC.O=C1CCCN1.O=C1N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)CCN1c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
169,835,025 | C=C(S)/C=C\C(=C)N(C)C |
121,355,919 | Cc1ccc2nc(C(=O)N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncc2c1 |
2,372,234 | CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(Br)c1OCc1cccc(C)c1 |
118,006,507 | COc1nc2ccc(C(O)(c3cnnn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 |
158,958,600 | C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc(C2C3CC4CC(C3)CC2C4)c[cH-]1.Cl.Cl.[Zr+2]=C(c1ccccc1)c1ccccc1 |
21,978,701 | CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc2c(c1)OCCO2 |
118,365,915 | CC1(C)CN(c2ccccc2NC(=O)Nc2csc(Cl)n2)c2c(O)cc(F)c(-c3ccc(C(F)(F)F)cc3)c21 |
163,499,188 | COc1nc(-n2nccn2)c(Cl)cc1NC(=O)Nc1cnc2sc(C)nc2c1 |
158,450,806 | Cc1ccc2sc3cnc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc3c2c1.Cc1ccc2sc3cnc(-n4c5ccccc5c5ccccc54)nc3c2c1.Cc1cccc2c1sc1cccnc12.Cc1cccc2c1sc1cnc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc12.Cc1cccc2c1sc1cnc(-c3ccccc3)nc12.Cc1cccc2c1sc1cnc(-n3c4ccccc4c4ccccc43)nc12 |
58,579,541 | Cc1sc(-c2cccnc2)nc1Cl |
23,647,220 | Cn1nc(C(C)(C)C)c2c(=O)c3cc(Cl)ccc3n(O)c21 |
139,811,494 | Nc1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
68,396,393 | C[C@@H](C(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2C#N)C1)N(C)C(=O)OC(C)(C)C |
126,385,131 | Cc1ccc(SCc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 |
159,117,758 | Nc1ccnn1C(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1 |
126,520,504 | CC[N+](CC)(CC)CCC(=O)Nc1c(C)cccc1C |
98,066,011 | Cc1cc2nccc(C3CCC(CNC(=O)c4ccccc4)CC3)n2n1 |
126,732,428 | CC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1 |
26,333,633 | CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2ccc(-n3cccn3)cc2)c1=O |
17,611,802 | COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2F)c2ccc(Cl)cc2)cc1 |
45,373,403 | CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(OC)c(Cl)c2)cc1C |
59,251,469 | CCS(=O)(=O)c1cccc(-c2cc(C)c(-n3cc(C(C)(C)O)nc3-c3ccccc3Cl)c(Cl)c2)c1 |
139,619,396 | CCCCCCC/C=C/[C@@H]1OC[C@@H](OCC)[C@@H](OC)[C@H]1O |
23,039,022 | CCCN(CCC)C(=O)c1cc2cc(N)ccc2s1 |
146,316,454 | CC(C)c1cc(C(=O)Nc2cnc3[nH]ncc3c2)c(O)cc1O |
70,071,071 | C=CCc1[nH]c(=O)c(C#N)cc1-c1ccc2ccccc2n1 |
57,779,481 | O=C(NO)C(c1ccccc1)n1cccc1 |
167,264,221 | CC[C@H](NC(=O)[C@H]1C[C@@H](NCCOCCOCCC(=O)NCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1 |
59,691,312 | CC[Al](CC)CCCN(C)C |
169,902,602 | c1ccc2c(-c3ccc(N(c4cccc5ccccc45)c4cccc5c4sc4ccc6c7ccc8ccccc8c7oc6c45)cc3)cccc2c1 |
57,523,498 | CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C |
23,609,806 | Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)NCc2ccccc2)n1 |
158,026,412 | c1cc(-c2cccc3ccccc23)cc(N(c2ccccc2-c2cccc3oc4ccccc4c23)c2cccc3oc4ccccc4c23)c1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4-c4cccc5oc6ccccc6c45)c4cccc5oc6ccccc6c45)cc3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(N(c4ccccc4-c4cccc5oc6ccccc6c45)c4cccc5oc6ccccc6c45)c3)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cccc3oc4ccccc4c23)c(-c2cccc3oc4ccccc4c23... |
135,262,210 | CC(=O)Nc1cccc(-c2nc(Oc3ccccc3)c3cccn3n2)n1 |
68,630,463 | CC(C)n1c(Cn2ccnc2-c2ncccc2F)nc2cccnc21 |
157,750,968 | C.C1CC1.C1CC12CC2.C1CC2(C1)CC2.C1CC2(C1)CCC2.C1CCC1.C1CCC2(C1)CC2.C1CCC2(C1)CCC2.C1CCC2(C1)CCCC2.C1CCC2(CC1)CC2.C1CCC2(CC1)CCC2.C1CCC2(CC1)CCCC2.C1CCC2(CC1)CCCCC2.C1CCCC1.C1CCCC2(CC1)CC2.C1CCCC2(CC1)CCC2.C1CCCC2(CC1)CCCC2.C1CCCC2(CC1)CCCCC2.C1CCCC2(CC1)CCCCCC2.C1CCCC2(CCC1)CCCCCC2.C1CCCC2(CCC1)CCCCCCC2.C1CCCCC1.C1CCCCC... |
162,066,320 | CCC.COc1ccc(O)cn1.COc1ccc(Oc2cc(Cl)ncn2)cn1.COc1ccc(Oc2cc(Nc3cccc(N)c3)ncn2)cn1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)ncn2)cn1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cn1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)ncn2)cn1.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.O=C(Cl)/C=C/CBr.O=C(Cl)c1ccc(... |
12,439,825 | CCCCCOc1cc([S+](C)[O-])cc2c(=O)c3cc(C(=O)O)ccc3oc12 |
161,642,237 | N#CC(c1ccc(F)cc1)N(CCO)Cc1ccccc1.O=C1OCCN(Cc2ccccc2)C1c1ccc(F)cc1.O=Cc1ccc(F)cc1.OCCNCc1ccccc1 |
155,227,884 | [H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)NC)cc1NP |
58,914,352 | CCCCCCCCCCCCCCCCCCOC(=O)c1c(O)cccc1O |
154,393,961 | CC(CO)(CO)C(=Cc1ccccc1)C(N)=O |
14,058,522 | Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)cnc2n1 |
155,096,239 | CC(C)(C)c1cccc2sc(N3CCOCC3)nc12 |
142,551,174 | c1ccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4c3n2)cc1 |
159,032,952 | CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)C[C@@H]1O.COC(=O)[C@@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1 |
95,369,845 | CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)NCCCOC)C12CCCCC2 |
94,177,656 | NC(=O)NC[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1 |
44,288,994 | Nc1sc2c(c1C(=O)c1ccccc1Cl)CCNC2 |
70,175,019 | COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCCSc4ccncn4)C[C@@H]3CC(=O)O)c2c1 |
207,065 | Cc1c(Cl)cccc1NC(=O)c1ccc(O)c(C(=O)Nc2cccc(Cl)c2C)c1 |
6,513,751 | O=C1/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)c2ccccc2N1c1ccccc1 |
100,438,620 | CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 |
59,185,311 | O=C(NCC(CNC(=O)C(O)c1ccccc1)C(=O)c1ccc[nH]c1=O)c1cccc(O)c1O |
41,065,009 | CC(C)COc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 |
132,248,235 | C[C@@H]1CCN(C)C2(CCC2)C1 |
143,809,824 | Cc1cc(C(=O)NCc2cccnc2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C |
158,158,760 | CC.CC.CC.CC.CC.CC.CC.CCC(C)c1ccc(C)c(CO)c1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(OC)c(C)c1.CCC(C)c1cccc(Br)c1.CCC(C)c1cccc(C(=O)CO)c1.CCC(C)c1cccc(C(C)=O)c1.CCC(C)c1cccc(CO)c1 |
136,602,119 | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNCCO)cc1 |
59,602,348 | CC(COC(=O)C(C)(F)F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2 |
67,828,568 | CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1OCc1ccc(Cl)cc1 |
170,770,680 | NC(CCSCCC(O)(c1ccc(OC(F)(F)F)cc1)C(F)(F)F)C(=O)O |
58,693,636 | Cc1cc(CCO)c(-c2cc(CCO[PH](=O)OON)c(C)[nH]2)[nH]1.[Y] |
100,341,347 | COc1ncccc1NC(=S)NCC1(c2ccccc2)CCCC1 |
97,301,345 | C1CCC(SC2C[C@H]3CC[C@@H](C2)N3)CC1 |
125,871,086 | CCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccccc1 |
58,018,765 | CN(C)Cc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1OCC1CC1 |
90,151,855 | [H]/N=C(/C=C(\N)n1cnc2ccccc21)N1CCCC1C |
159,785,868 | COC(=O)c1c[nH]c2ccc(Br)cc12.COC(=O)c1ccc2c(c1)c(C(=O)N[C@@H]1CCc3c1nn(COCC[Si](C)(C)C)c3C)cn2Cc1ccc(N2CC3CC3C2)nc1C.COC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)c2ccc(Br)cc12.Cc1c2c(nn1COCC[Si](C)(C)C)[C@H](N)CC2.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)N[C@@H]2CCc3c2nn(COCC[Si](C)(C)C)c3C)c2cc(Br)ccc21.Cc1nc(N2CC... |
100,158,492 | COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1Br |
120,425,586 | CCc1cc(C)c(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)o1 |
144,477 | CC1CN2CC(C)O[Si](C)(O1)OC(C)C2 |
156,485,888 | CN1CCC2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)cc21 |
71,027,455 | CCC(O)c1cc2ncn(-c3ccc(N4CC[C@@H](N(C)C)C4)c(F)c3)c(=O)c2s1 |
164,829,935 | COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3ccnn23)CC1 |
145,786,915 | CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](N3NNC(C4CCCC(/C=C/C5CCCCC5)C4)N3)CN2C1=O |
144,194,191 | C.C=CCCC(CC=O)N(C)C.CN(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1 |
171,352,318 | O=C(O)c1cc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)ccn1 |
144,297,434 | CC(=O)Nc1ccc(C)cc1-c1ccc(-n2c3c(n(Cc4cccc5[nH]ccc45)/c2=N\C(C)C)=CCCC=3)cc1 |
23,278,467 | CN1CCCC1Cc1cccnc1 |
145,663,787 | COC(=O)C1(C)CC(/C(N)=C/C(=N/c2ccc(NCc3c(F)cccc3Cl)cn2)C(F)(F)F)=NO1 |
1,529,844 | CC(C)[C@H]1NC(=O)N[C@@H](CC(=O)O)C1(C)C |
144,123,608 | [H]/P=C(\CC(=O)c1ccc(N(CCC)CCNC)cc1)c1cccc2c1CCNC2=O |
70,082,294 | CC(C)C[C@H](N)C(=O)N(C(c1ccccc1)c1ccccc1)N1CCCC1 |
68,203,189 | CCC(=O)C(C)(C)n1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 |
167,478,272 | CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc2n1NCN=C2N)OC)OCc1ccc(C#N)c(OC(C)C)c1 |
58,944,175 | CC1(C)C(C)(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C2(C)C1(C)C |
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