CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,394,895 | Cc1cc(NC(=O)c2c(Cl)cccc2Cl)ccc1C(=O)N1CCc2ccccc2-c2ccccc21 |
67,019,709 | Cc1nc2ccc(/C=C/C#N)cc2o1 |
71,429,802 | C=CCOc1ccc(C(=O)O)cc1C(=O)NCc1cccnc1 |
142,932,034 | CCCCCNCc1ccc(-c2c(C(=O)NCC)noc2-c2cc(-c3ccccc3F)c(O)cc2O)cc1 |
94,595,720 | CO[C@@H](C)C(=O)Nc1ccc(NC(=O)CC(C)C)cc1 |
143,805,711 | C=C/C=C\C(=C)CN1CCOc2nc(F)ccc2C1=O |
42,678,944 | COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)NC(C)(C)C)CC3)c(C(=O)N3CCCCC3)c2)c1 |
15,225,060 | CCOP(=O)(OCC)C1CCc2cc(Cl)cc3[nH]c(=O)c(=O)n1c23 |
167,154,465 | c1ccc(-c2cccc(C3=NC(n4c5ccccc5c5c6c7ccccc7n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c6ccc54)=NC(c4ccccc4)N3)c2)cc1 |
88,187,429 | C=C1/C(=C\C=C\CCCC(C)(C)C/C=C\C(O)(C(F)(F)F)C(F)(F)F)C[C@@H](O)C[C@@H]1O |
165,082,404 | C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C(N)=O)CCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(CC2CC2)CCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(S(N)(=O)=O)CCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc... |
91,963,636 | c1csc(CNc2nc(NCc3ccc4c(c3)OCO4)nc3ccccc23)c1 |
139,498,412 | C=Nc1ncn(C)c1/C(Cl)=N/C |
125,667,487 | COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O |
143,812,561 | COC(=O)C1CCC(CC/C=C\CC(C=O)NC(=O)OC(C)(C)C)N1C |
124,226,632 | CC(=O)N1CC[C@@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 |
21,327,530 | O=c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1CC1CCO1 |
6,565,970 | CCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O |
140,235,138 | CCCCN(CCCC)C(O)C(CC(C)C)C(=O)NCCC |
70,971,307 | CCOC(=O)N1CCC2c3cc(Cl)ccc3NC2C1c1ccc(C(=O)NCCC2CCCN2C)cc1 |
167,505,943 | COC(=O)c1ccc(CN(C(=O)c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c2ccc(N(C)C)cc2)cc1 |
71,344,251 | Cc1nc(N)c2c(-c3ccccc3)nc(C)nc2n1 |
89,490,291 | CN(C)c1cc(-c2ccc3c(c2)OCO3)c(O)c2c1C[C@H]1C[C@@]3(O)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
97,341,942 | CN(C)c1ccncc1CNC[C@@]1(N2CCOCC2)CCSC1 |
155,706,648 | C=C.C=CCN1C2=C(NC)CCC=C2C(CCCCCCc2ccc(C)cc2)C1CCC |
40,162,583 | COc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1N1CCCCC1=O |
1,905,563 | O=C(CNC(=O)c1ccco1)/N=N/c1c(O)[nH]c2c(Br)cc(Br)cc12 |
89,642,145 | Cc1cc(-c2nnc(NC3CC=CC3)o2)nc2c(C(C)(C)C)cc(N)cc12 |
125,663,818 | O=C(c1ccc(F)cc1)[C@H](CCCl)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O |
59,599,422 | CC(Oc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl |
22,242,741 | CC(=O)SC1CCN(c2nc(C(=O)Cc3ccc([N+](=O)[O-])cc3)cs2)CC1 |
159,912,883 | C#CCN(C(=O)OC(C)(C)C)c1sc(Cl)nc1Cl.CC(C)(C)OC(=O)Nc1sc(Cl)nc1Cl |
1,454,898 | S=c1[nH]nc(-c2ccc3nc[nH]c3c2)o1 |
124,092,373 | CC(C)(CO)Nc1nc(C(Cc2ccc(Cl)cc2)NC(=O)Nc2ccc(Cl)cc2)no1 |
90,130,168 | C/C=C\C(=C/CC)CNCCO |
157,306,767 | O=C(Nc1nccnc1C(=O)NC1Cc2ccccc2C1)NC12CC3CC(CC(C3)C1)C2 |
140,311,526 | CC[C@@H](c1cc2nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(C)cn2n1)N(C)C(=O)c1cc(Cl)ccc1NC(=O)CS(C)(=O)=O |
143,799,585 | CNOCc1ccnc(N(C)C(=O)OC(C)(C)C)c1 |
95,059,879 | Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(O)cc2)c1 |
171,089,931 | Cc1cc(COCc2ccccc2)cc(C)c1CC(=O)OC(C)(C)C |
158,621,465 | CC(C)CNc1c(N)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.CCCCN(C)c1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C.CCCCN(C)c1nc2c(N)nc3ccccc3c2n1CC(C)C.CCCCNc1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C.CCCCNc1nc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c2n1CC(C)C.CCCN=C=S |
40,926,976 | CCOc1ccc2cc([C@H]3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1 |
69,050,957 | COc1cc2c(c(C)c1OC(=O)OC(C)(C)C)C(=O)c1c(OC)cccc1C2=O |
160,544,524 | C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC.CC(=O)N1CCCCC1.CCC(C)C.CCC(C)C.CCOC(C)(C)C.CCc1ccccc1.CN.CN.CN.CN.CN |
155,769,627 | Cc1c(C(C)(C)C)c2c3ccccc3oc2c2c3ccccc3n(-c3cc(C(C)(C)C)cc[n+]3C)c12 |
90,156,204 | CC1(C)OB(c2cccc(-c3cccnc3C(N)=O)c2)OC1(C)C |
99,982,414 | CC[C@H](C)NS(=O)(=O)c1ccc(NCCC(C)C)c(C(=O)O)c1 |
58,147,623 | COc1cc2c(cc1OC)-c1c(-c3ccsc3)cc(C(=O)O)n1CC2 |
93,059,992 | CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC)C(=O)[C@@H]1CCCCN21 |
74,236,492 | Cc1cc(-n2nc(C)nc2-c2c(C)nc3ncccn23)ccn1 |
166,472,788 | NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCN(C(=O)Cc2ccc(CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1 |
154,213,396 | CCOc1ccc2[se]c(CC)nc2c1 |
14,857,309 | CC1(C)Oc2ccc([N+](=O)[O-])cc2C(c2cccn(Cc3ccccc3)c2=O)C1O |
144,721,004 | CS(=O)(=O)c1cccc(-c2ccc3c(c2)N(/C(=C\N)c2ccc(Cl)cc2Cl)Nc2c-3n[nH]c2C(F)(F)C(N)=O)c1 |
69,878,305 | Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc(S(C)(=O)=O)c(F)c1 |
99,965,455 | COc1cccc(N2CCO[C@@H]2c2ccn(-c3ccccc3Br)c2)c1 |
71,415,442 | COc1ccc(NC(=O)C(C)(Sc2ccccc2)C(C)Cl)cc1 |
140,503,713 | CCCCCC[N+](C)(C)C.CCCCCC[N+](C)(C)C.CCCCCC[N+](C)(C)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] |
100,583,799 | CCOC(=O)c1cccc(NC(=S)NCCc2ccccc2)c1C |
170,959,396 | Cc1nc(-c2ccc3ccnc(NCCN4CCc5cc(C(=O)OC(C)(C)C)sc5C4)c3c2)no1 |
125,130,970 | CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)c2ccc(C#N)nc2)C1 |
164,707,408 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4oc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c4c4ccccc34)n2)cc1 |
158,370,410 | C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O.[H][H].[H][H] |
139,352,314 | C=CCCOCC(CC)(COCC=C)COC(=O)CSC |
162,513,189 | COCCO[Si](CCC#N)OCCOC |
170,679,206 | CC(=O)/C=C(/C)O.CC1(C)Cc2cc3oc4c(-c5ccccc5)nccc4c3cc2CC1(C)C.[Ir] |
157,114,041 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)cc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)cc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc... |
146,347,038 | O=C(Nc1csc(-c2ccc(Br)c(Cl)c2)n1)N[C@H]1CCCN(C(=O)O)C1 |
101,035,421 | CCC(C)OC(=O)CCCC(=O)c1ccccc1 |
51,958,161 | CC(C)[C@@H](Oc1ccccc1Br)C(=O)Nc1nnc(C2CC2)s1 |
141,694,576 | COC(=O)c1cc([C@@H](CO[Si](C)(C)C)N2C(=O)[C@@](CC(C)(C)C)(c3ccc(Br)cc3F)N=C2N)ccc1Cl |
124,511,298 | C[C@@]1(CCc2ccccc2)CCCN1 |
8,169,930 | C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)c1ccc(NS(C)(=O)=O)cc1 |
135,146,794 | Cc1c(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCOCC2)C3)c1Cl |
42,387,555 | C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 |
21,262,970 | CCOC(=O)/C(CC(=O)O)=C(/c1ccc(S(=O)(=O)NC(C)(C)C)cc1)c1ccc(C)c(F)c1 |
154,645,478 | CCc1nc(C(=O)O)c(Oc2ccc(OC(F)(F)F)cc2OC)cc1C(F)(F)F |
58,653,836 | CN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(-n2cccn2)cc1 |
135,737,371 | COc1ccc(-n2nc(OCC(F)F)cc2-c2ccc(O)cc2)cn1 |
139,810,717 | CCCCCCC(CCC)=C(c1ccccc1)N(CC(CCCC)OC)C(=O)C(=O)O |
92,152,398 | O=C(c1ccccc1)[C@@H](c1ccccc1)[C@]1(O)C(=O)Nc2ccc(Br)cc21 |
131,789,187 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
25,134,461 | CC(c1ccc(OC(F)(F)F)cc1)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1 |
155,130,231 | C=CCOC(=O)CCC(=O)C(C)(C)CCC(C)C |
146,489,272 | c1ccc(-c2cc(-c3ccc(-c4cccc5c4NC(c4cc6ccccc6c6ccccc46)c4sc6ccccc6c4-5)cc3)cc(-c3ccccn3)n2)nc1 |
168,796,085 | O=C(CSC1NNNN1C1CCC(C(=O)O)CC1)NC1CCCCC1 |
130,315,161 | [H]/N=C(\C(N)=O)c1ccccc1NCCOCN1CCC[C@H]1C(=O)NC(CO)C1CC1(Cl)Cl |
40,977,094 | Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1C |
67,866,878 | NC(=O)C(Cl)(C(=O)O)c1ccccc1 |
70,621,912 | c1ccc(-c2ccccc2SCCCCNC23CC4CC(CC(C4)C2)C3)cc1 |
126,165,207 | COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)c(=O)n21 |
57,823,166 | C1=CC2=C(c3ccsc3)c3ccc(-c4cccs4)n3[B-](c3cccs3)(c3cccs3)[NH+]2C1 |
70,812,867 | Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCC(N)CC4)c3)ccc12 |
24,761,143 | O=C(C(=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])C(Cl)Cl |
145,338,749 | CC1=C(C(N)=O)CNN1 |
125,098,784 | COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC |
110,136,722 | CCN1C(=O)CCC[C@@H]2[C@H]1CCN2Cc1cnc(-c2ccc(OC)cc2)nc1 |
54,140,937 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CC(=O)O)[C@@H]3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
89,335,009 | [H]/N=C/C1=C(N)Oc2n[nH]c(-c3cc(OC)c(OC)c(OC)c3)c2C1c1cc(OCC)c(O)c([N+](=O)OC)c1 |
161,025,627 | CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CNC2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)[C@@H](C)CN(C(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)[C@H](C)CN(C(C)C)C2 |
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