CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
129,387,292 | C#C[C@@H](C)c1ccc(-c2ccccc2)c(OC)c1 |
22,103,252 | CCOC(=O)CNc1nc(S(C)(=O)=O)nc(Oc2ccc(C#N)c(C(N)=O)c2)c1[N+](=O)[O-] |
71,916,874 | O=C(NCCc1ncn[nH]1)Nc1ccc(OCC2CCCCC2)cc1 |
59,598,374 | COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 |
57,103,476 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1OC(C)=O |
118,340,997 | CCOC(=O)CCSc1ncccc1-c1ncccc1F |
89,144,086 | C1=CCCC(c2ccc(-c3ccccc3)n2-c2ccc3c(-c4ccc5ccccc5c4)c4cc(-n5c(-c6ccccc6)ccc5-c5ccccc5)ccc4c(-c4ccccc4)c3c2)=C1 |
10,954,934 | COP(=O)(NCc1ccccc1)OC |
6,861,498 | Clc1ccc(/C=N\N=C\c2ccc(Cl)cc2Cl)c(Cl)c1 |
70,623,358 | COC(=O)c1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2O)cc1 |
135,260,414 | CC(=O)Nc1cccc(C)c1-c1c(C)cccc1N |
18,658,780 | CCCCC1(C(=O)Oc2ccc(CCC)cc2)CCC(C2CCCCC2)CC1 |
121,471,005 | COc1ccc(C[C@@H](NC(=O)NCCc2ccc(F)c(F)c2)c2nc3ccccc3[nH]2)cc1 |
59,451,717 | N#Cc1ccc(OCc2cccc(C(F)(F)F)c2)nc1 |
70,858,430 | COc1cc([N+](=O)[O-])ccc1OC1CCN(C(=O)OC(C)C)CC1 |
17,376,935 | COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccccc2C(F)(F)F)cc1 |
161,603,029 | c1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)cc32)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)cc32)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)cc32)cc1 |
160,624,275 | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)c5c4oc4ccccc45)cc3)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)c5c4oc4ccccc45)cc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)c6c5oc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1.c1ccc(-c2cc(-c3ccc... |
157,190,263 | Cc1nc(Cl)ccc1C#N.Cc1nc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)ccc1C#N.Cc1nc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)ccc1OC=O.OC1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)CNC1 |
168,166,612 | C=CC1(c2nnc(-c3cn(C)nc3Nc3ccc(C(F)(F)F)cc3)o2)CCNC1=O |
87,947,829 | O=C(CC(CO)C1CCCC1)NOCc1ccccc1 |
166,172,908 | CCOC(=O)CC(c1cc(CN2Cc3cc(O)ccc3OS2(=O)=O)c(C)c(OC)c1)c1ccc2c(nnn2CCCCBr)c1C |
58,142,346 | c1ccc(-c2cc(-c3cccc(-c4ccc5ccccc5n4)c3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1 |
9,506,283 | COC(=O)c1ccc(CNC(=O)CCC(=O)N2CCOCC2)cc1 |
71,932,194 | Cc1ccc(N2CCCN(c3cc(C(F)(F)F)nc(-c4ccccn4)n3)CC2)nn1 |
159,822,610 | NC1CCC2(CCCCC2)CC1.O=C(O)C1CCC2(CCCCC2)CC1 |
16,026,184 | COCCCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O |
68,440,159 | CS(=O)(=O)N1CCc2[nH]nc(NC(=O)c3cccc(F)c3)c2C1 |
66,945,402 | CCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC |
25,799,830 | CCN(Cc1ccccc1)[C@@H](c1cccc(C(F)(F)F)c1)c1nnnn1C(C)(C)CC |
22,690,997 | CC(C)C[C@H](N)C(=O)NCCCN(C)C |
89,484,266 | Cc1ccc(C)c(N(CC(C)C)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c1 |
22,316,433 | CC(=O)SC(CCC(=O)O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
9,851,181 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
89,852,460 | CCC(=O)OC(C1CCNCC1)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 |
124,197,175 | CCCCc1cc(CCCC)c2op(N(CC)CC)oc3c(CCCC)cc(CCCC)cc3c2c1 |
68,269,909 | Cc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@]2(C)O)c1-c1nc2c(C3CC3)nccc2s1 |
21,639,530 | CC(C#N)c1csc(-c2ccccc2)n1 |
164,578,503 | CC(C)(C)[Si](C)(C)OCCCCCCCC#Cc1ccc(CNC(=O)OCc2ccccc2)nc1 |
87,316,419 | FC(F)/C=C/C(F)F |
88,187,735 | CCN(CC)S(=O)(=O)c1cc(N[C@@H](Cc2ccc(NC(=O)c3cc(Cl)ncc3Cl)c(Cl)c2)C(=O)O)ncn1 |
58,190,986 | O=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1ncccc1C#CC1CCCCC1 |
5,810,739 | CCOc1cc([N+](=O)[O-])cc(/C=c2\sc3nc4ccccc4n3c2=O)c1O |
142,371,065 | COc1ccc(F)c(SNc2ccc(-c3cnc4cc[nH]c4c3)cc2)c1 |
89,176,956 | CC1C=CC=C/C1=C(/C=CCI)c1ccc2c(c1)C(C)(C)c1ccccc1-2 |
16,195,844 | CCO[C@@H]1OC(C(=O)O)=C[C@H](C2CCCCC2)[C@H]1CCCO |
88,996,349 | O=C(OCCl)n1ccc(-c2ccc(Br)cc2)n1 |
134,501,398 | C[C@@H]1COCc2[nH]c(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)nc21 |
20,627,686 | O=C1NCCN2c3c1cccc3[C@H]1CN(C(=O)O)CC[C@H]12 |
44,588,698 | Cc1ccc2c(N3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 |
158,992,895 | CCOC(=O)Cc1ccc(Br)cc1[N+](=O)[O-].CCOC(=O)Cc1ccc(Nc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].COC(=O)C(C(=O)OC)c1ccc(Br)cc1[N+](=O)[O-].Nc1cccc(Nc2ccc3c(c2)NC(=O)C3)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1.O=C(O)Cc1ccc(Br)cc1[N+](=O)[O-].O=C1Cc2ccc(Nc3cccc(NC(=O)Nc4ccc... |
136,819,827 | Cc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)on1 |
70,258,497 | CCP(CC)CCC1CCCC1 |
68,342,167 | CCCCCCCC(C)NS(=O)(=O)c1ccc(Br)cc1 |
87,382,238 | CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)N(c2cc(Cl)c(F)c(Cl)c2)c2ncc(C(=O)NC3(C(=O)O)CC3)n21 |
21,698,330 | CS(=O)(=O)c1ccc(CCl)cn1 |
14,017,026 | CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCCC[N+](C)(C)C)OC(C)=O |
170,990,411 | CCCCC[C@@H]1O[C@@]2(C)Cc3c4c(cc(O)c3[C@@H]1O2)C=CC(C)(C)O4 |
56,964,501 | O=C(N1CCOCC1)n1ccc2ccccc21 |
51,356,130 | FCc1cc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)ncn1 |
67,530,516 | CCC(C)(C)C1CCC(Oc2ccc3cc(C4(C)COC(=O)N4)ccc3c2)CC1 |
59,818,597 | c1cc(N2CCC3(CC2)CCN(C2CCC2)CC3)ncc1N1CCC(N2CCCCC2)CC1 |
53,993,459 | CC=Cc1cccc(Oc2ccccc2C)c1O |
92,201,857 | C[C@]1(C(=O)NC2CCCCCC2)CCC(=O)N1CCc1ccc(Cl)cc1 |
97,315,262 | O=C([C@@H]1CCCN1C(=O)c1ccccc1O)N1CC2C[C@@H]3CC1C[C@H](C2)C3 |
800,144 | CCN(CC)C(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 |
139,338,663 | Cc1ccc2sc3cc(C)c4c(c3c2c1)-c1cccc2nccc-4c12 |
58,054,526 | NCc1cccc(Cn2nc(N(S(=O)(=O)c3ccc(Cl)s3)S(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1 |
141,308,650 | ClC1(NC2CC2)CCc2ccccc21 |
75,518,347 | Cc1cc(C)n2c(CNc3cccc(Oc4ccccn4)c3)cnc2n1 |
71,172,444 | O=c1n(-c2ccccc2)ccn1C1CCC(O)CC1 |
137,547,301 | CC(C)C1CC(N)C1CC(C)C1CCC(N)CC1 |
144,949,844 | C=C1CCC2C[C@@H]1C2(C)C.C=CC=O.CC |
130,472,431 | Cc1[nH]c(Br)nc1Sc1ccc(C(C)(C)C)cc1 |
146,709,372 | Cc1ccc2oc3c(c2c1)C=C(n1c2ccccc2n2c4ccccc4nc12)CC3 |
19,865,732 | Nc1cc(S(=O)(=O)O)c(NC(=O)c2ccccc2)cc1S(=O)(=O)O |
18,647,672 | CS(=O)(=O)NCCOC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 |
95,117,936 | CN(C)[C@@H](c1ccccc1F)c1c(O)ccc2ccccc12 |
161,560,920 | CC1=Nc2ccccc2C1.Cc1c(C)n(C)c2ccccc12 |
29,132,731 | O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2cccnc2)s1 |
45,372,662 | CCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 |
143,229,727 | CCC1CCCN(c2ccc(-c3ccc(OC)cc3)cn2)C1.CN(C=O)C1CCCCC1 |
54,176,612 | C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1 |
157,604,959 | CCCCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.CCCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.CCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.CCCC[S+]([O-])c1sc2nc(-c3cccs3)ccc2c1N.CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N.C[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N |
39,034,556 | COc1ccc(CN2CCN(C(=O)Cn3ccc4c(Cl)cccc43)CC2)c(OC)c1OC |
170,203,543 | Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CCCC(=O)N4CC[C@H]5CC[C@@H](C(N)=O)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)cc21 |
69,326,875 | CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccccc1)Cc1ccc(F)cc1F |
156,388,264 | C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CC3(C2)OCc2cc(N4CC(C)(N)C4)ncc23)O1 |
153,556,842 | CC1=CCN(CCC(C)(C)O)C=C1 |
89,347,189 | O=C(COc1cccc(CI)c1)Nc1[nH]nc2nc(NC(=O)C3CC3)sc12 |
134,545,087 | CC(C)(C)N1CC2CCC(N2)C1CC(C)(C)N1CCNC(=O)C1 |
162,520,242 | CNc1cnn(C(C)c2cnc(N3CC[C@@H](C)C3=O)c(C)c2)c1.O=Cc1nc(-c2c(C(F)F)ccc(Cl)c2F)cnc1CO |
126,748,049 | Cc1cnc(-c2ncccn2)c(C(=O)N2C[C@H]3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)c1 |
143,024,990 | CN(CC(OC#N)C(C)(C)C)C(=O)c1ccccc1C=O.CNC(CN1C(=O)c2ccccc2C1=O)C(C)(C)C |
53,415,913 | CCCCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21 |
3,669,096 | O=C(NCc1nnc(SCc2cccnc2)o1)c1ccccc1F |
162,231,017 | N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.O=C(N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21)c1ccncc1.O=C(O)c1ccncc1 |
95,706,101 | CCCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1O |
70,869,562 | CC(O)c1ccc(F)cc1-c1cn2ccnc2c2c1C21C=Cc2ccccc2C1 |
167,361,555 | CC(=O)Nc1cc(NCCCCCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1 |
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