CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,373,641 | CN1N=C2CCN(C(=O)C(COc3ccc(Cl)cc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O |
146,606,980 | CCc1cc(OCC(F)(F)F)ccc1C1Cc2nn(-c3ccc(C#N)cn3)c(C(=O)NCC(F)(F)F)c2C(=O)N1 |
117,807,572 | Cc1cn(CCN(CCn2ccc(=O)[nH]c2=O)C(=O)CC2OC(C)(C)OC2=O)c(=O)[nH]c1=O |
125,248,068 | CCOC(=O)C[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2cc(OC)ccc21 |
140,941,982 | CC(C)(c1ccc(OC[C@@H](O)Cn2cc(CF)nn2)cc1)c1ccc(OC[C@H](O)CCl)c(I)c1 |
164,822,436 | CC1(C)C(C=Cc2ccccc2O)=[N+](CCCS(=O)(=O)[O-])c2ccccc21 |
160,583,568 | C.C.C.C.CC(C)(C)/N=N/N=NN=NN=NN=NNN=[Pt]=O.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5ncc6ccccc65)ccc4)ccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5ncc6ccccc65)c4)cc32)c1.Oc1cccc(-n2ncc3ccccc32)c1.[Pt+2] |
59,735,375 | CC(C)N1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)OC1=O |
87,893,165 | CNCCCCC(N)O |
69,593,810 | C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(C#C[Si](C)(C)C)OC1CCOCC1 |
165,098,875 | C1CC2OC2C1.N[C@H]1CCCC1O |
110,083,476 | CCCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCN(C(=O)C2CC2)CC1 |
145,124,905 | CC.NNC(=O)c1ccc(F)cc1N |
155,162,747 | CC(C)C[C@H]1CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2ccc(Cn3ccnc3I)cc2)CN(C)[C@@H](CC(C)C)CO[C@H](C)CN(C)[C@@H](CC(C)C)CO[C@H](Cc2cccc(Cn3ccnc3I)c2)CN1C |
10,631,553 | CC1CC(C)(C)Nc2cc(N)ccc21 |
161,336,044 | Brc1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(Nc3cccc4ccccc34)cc2)cc1 |
94,074,175 | C#CCNCc1cc(Cl)cc(OC)c1OCC |
68,820,184 | COC(=O)c1cc(C(=O)NNC(=O)C(N)=O)c2cc(Cc3ccc(F)cc3)cnc2c1O |
152,761,835 | COc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)CCC(C)C)C[C@H]2C(=O)O)cc1 |
70,114,836 | CCCC1(c2ccccc2C#N)C=CC(C(=O)O)C=C1F |
44,573,565 | Nc1cccc(C2=NCC(c3ccc(F)cc3)(c3ccc(F)cc3)N2)c1 |
170,246,511 | SC1CCCC1CCC1CCOC1 |
3,633,297 | CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc2ccccc2c1 |
59,901,239 | CN(C)C(=O)[C@@H]1CC2(CCN(C(=O)C(Cc3cn(C)c4ccccc34)NC(=O)N(C)[C@@H]3CCCNC3)CC2)c2ccccc21 |
129,432,853 | CS[C@H](CO)[C@@H](C)NC(=O)[C@H]1CCCN(C)C1 |
69,724,069 | COc1cc2c(cc1OCCN1CCN(C)CC1)CNc1c(N[C@H](C)c3ccccc3)ncnc1O2 |
167,131,432 | C=CCNC(C)(C)C(=O)C(N)CC(=CC)NC=C |
58,277,445 | O=C(O)c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1 |
161,993,447 | Nc1ccc(C(=O)c2ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F.Nc1ccc(Cc2ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F.Nc1ccc(Oc2ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1.Nc1ccc(Oc2ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F.Nc1ccc(S(=O)(=O)c2ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O... |
156,522,856 | c1ccc(-c2ccc(N(c3ccc4ccccc4c3-c3ccc4sc5ccccc5c4c3)c3cccc4ccccc34)cc2)cc1 |
46,387,577 | CCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)ccc1Cl |
54,267,113 | O=C(O)N(c1ccccc1)c1nnc(C(F)(F)F)s1 |
124,783,731 | CS(=O)(=O)N1CCc2cc([C@H](O)CN3CC[C@H]4CCCC[C@H]4C3)ccc21 |
20,950,935 | O=C(NCCc1cccs1)c1cc(CN2CCOCC2)on1 |
125,987,841 | Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N/N=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)c2ccccc2)cc1 |
158,103,644 | Cc1c(N)ccc(C#CC(C)(C)NC(=O)OC(C)(C)C)c1F.Cc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C3CC3)c2)ccc(C#CC(C)(C)N)c1F.Cc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C3CC3)c2)ccc(C#CC(C)(C)NC(=O)OC(C)(C)C)c1F.O=C(O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C2CC2)c1 |
140,002,420 | Cc1nn(C)c(C)c1C(=O)Nc1c(C(C)CC(C)C)ccnc1C(C(F)(F)F)C(F)(F)F |
144,459,280 | COC=O.COc1ncc(CC(C)(C)C)cc1C1=C(CNC(C)C(N=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1 |
1,895,645 | CCOC(=O)c1cc(-c2cccc(/N=C/c3ccc([N+](=O)[O-])o3)c2)nc2ccccc12 |
4,918,386 | Cc1cc(CNC(=O)C(C)n2cc([N+](=O)[O-])cn2)c2ccccc2n1 |
166,539,289 | C=CC(=O)N1CCC2CC2(c2ccc3ncnc(Nc4cccc(Cl)c4F)c3n2)C1 |
49,763,317 | O=C1CC2CNCCN2c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2N1 |
7,174,507 | O=C(O)CCCCN1COc2ccccc2C1=O |
6,259,357 | O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccc([N+](=O)[O-])cc1 |
68,562,873 | C[C@@H](CO)n1cc(OC(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)cc(N(C)C)c21 |
134,518,471 | CC(c1ccc2c(C(F)(F)F)c(OC3CCCCC3)ccc2c1)N1CCCC(CC(=O)O)C1 |
95,370,756 | CC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N/Cc2ccccc2)[C@@H](CO)O[C@H](O)/C=N/Cc2ccccc2)[C@@H]1O |
806,049 | O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc([N+](=O)[O-])cc1 |
18,174,342 | CCCCOc1ccc(N(Cc2cncc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1 |
59,832,473 | CCCc1cc2c(cc1CCC)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3(OC)N(C)c4cc(CCC)c(CCC)cc4C3(C)C)=C1Cl)N2C |
140,731,906 | Cl[Al]1n2c3ccc2/C(c2ccccc2)=C2/C=CC(=N2)/C(c2ccc(CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)=c2/cc/c(n21)=C(\c1ccccc1)C1=N/C(=C\3c2ccc(CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C=C1 |
137,515,361 | C=CCCNc1nc(Nc2ccc3c(c2)NC[C@H](O)CO3)ncc1C(N)=O |
53,661,050 | COCc1c(C(=O)OC(C)(C)C)ncc2[nH]c3ccc(Oc4ccccc4C#N)cc3c12 |
146,691,041 | Brc1ccc2nc3c4c(nccc4c2c1)-c1ncccc1S3 |
100,567,346 | COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCc1ccc(Cl)cc1Cl |
143,700,020 | CCC.CCOC1=C(OC)CC=C(C(=O)NC)C=C1 |
161,069,653 | ClCCCOCCc1ccc2ccsc2c1.OC1CN(CCCOCCc2ccc3ccsc3c2)C1.OC1CNC1 |
156,913,427 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
163,862,584 | Cc1ccc(-c2cc(C)c(-c3nc4cc5sc(-c6sc(C)cc6C)nc5cc4s3)s2)s1 |
22,313,034 | COc1cccc(-c2nn(Cc3c(Cl)cccc3Cl)c(=O)n(CC(N)c3ccccc3)c2=O)c1F |
20,527,520 | COc1ccccc1OC(C)CN(Cc1ccccc1)CC(O)COc1cccc2c1CCN2C=O |
159,980,549 | C.CCCn1nnc2cc(Nc3ncc(Cl)c(NC4CCN(c5ccc(C#N)nn5)CC4)n3)ccc21 |
170,440,643 | C=C(C)CCc1ccc(NC(=C)CNCCC(C(C)C)S2(C(C(=C)C)C(C)(C)C3C(=C)CC(C)/C3=C\C)CC(C)C2)cc1 |
1,147,392 | O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc2ccccc12 |
159,715,585 | Clc1cnc2[nH]cc(-c3cccc(NCc4ccc(Cl)c(Cl)c4)n3)c2c1.[H][H].[H][H] |
21,364,729 | CC(C)Cc1ccc(CCCCCCCOP)cc1 |
57,553,126 | CCC(c1ccccc1)C(C)C(C)=O |
2,079,138 | COc1cc(C(=O)OCC(=O)c2ccc(Cl)s2)cc(NC(=O)c2ccco2)c1OC |
69,811,350 | CC1CCc2ncnc(N3CC4(CCNCC4)c4c3ccc(Cl)c4CNC3CCCC3)c21 |
169,972,020 | CCC12CCC(C(Cc3ccc(/C=C4\CC5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C |
153,635,540 | c1ccc2c(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)nc2c1 |
144,039,495 | CC.Cc1ccnc(-c2ccc(F)cc2F)c1 |
143,841,243 | Cc1cccc(Nc2cc3cc[nH]c(=O)c3c(Nc3ccc(OCCN4CCCC4)cc3)n2)c1N=O |
52,312,589 | CCN(CC)Cc1cccc(NC(=O)C(=O)N[C@H](C)c2ccc(C)o2)c1 |
78,358,480 | C[C@]1(O)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O |
59,622,483 | CCCCOCCOCCOCCOCCC |
25,529,731 | COc1ccc2cc(CNC(=O)[C@@H]3CCCCN3S(C)(=O)=O)ccc2c1 |
6,018,384 | CN(C(=O)/C=C/c1ccccc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 |
57,153,311 | CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCO)CC[C@]4(C)C3CC[C@@]21C |
130,352,844 | Cc1cc(C)c(C)c(N(c2ccc3ccccc3c2)c2c(C)c(C)c(-c3cnc4nccnc4n3)c(C)c2C)c1C |
88,402,315 | O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@](CCN2CCC(N3CCCCC3)CC2)(c2ccc(Cl)c(Cl)c2)C1 |
156,121,778 | COC(=O)Nc1ccc2c(c1)CN(C)CCCCC(N)c1ncc-2[nH]1 |
16,718,937 | CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(C(C)(C)C)C3)n2)cc1 |
46,937,538 | COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCC(C)(C)OC(=O)CN |
146,410,770 | CC(NC(=O)C1CCCN1C(=O)C(C(C)C)N1Cc2ccccc2C1=O)c1ccc(C2SC=NC2C)cc1I |
70,753,179 | Cn1cc(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)ccc1=O |
17,372,813 | COc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1 |
46,332,595 | O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 |
68,987,108 | CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4F)n3)C(F)C2)nc1 |
155,334,018 | c1ccc(-n2c3ccccc3c3cc(-c4cccc5c(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)c6cccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6cc45)ccc32)cc1 |
124,693,086 | Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)c2ccc(CN)cc2)C1 |
125,452,475 | CCNC(=O)[C@]1(N2CCN(C(=O)OC(C)(C)C)CC2)CCOC1 |
100,714,942 | COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl |
159,789,714 | O=C(NCCCC(=O)N1CCC(O)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F |
71,127,696 | Cc1cc2c(c(-c3c(C)ccc4ccccc34)c1OC(C)(C)C)CCCC2 |
155,741,425 | C/C(N)=N/N/C(N)=N\c1sccc1CC(N)C(=O)O |
71,054,559 | CN(C)c1cc(Cl)c2c(c1)Sc1cc(N(C)C)cc(Cl)c1N2 |
159,614,641 | COc1ccc(OC[C@H]2CO2)cc1.Cc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)COc3ccc(Cl)c(Cl)c3)CC2)cc1.NC1CCN(C[C@@H](O)COc2ccc(Cl)c(Cl)c2)CC1 |
19,034,975 | N#Cc1cc([N+](=O)[O-])c2ccccc2n1 |
123,694,678 | CCCCC(CC)Cc1ccc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(C)cc5)c5cc(CC(CC)CCCC)c(CC(CC)CCCC)cc45)cc3)c3ccccc3c(C)c2c1 |
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