CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,629,705 | [H][O+]=P(c1ccccc1)(c1ccccc1)c1ccc2oc3c(c2c1)C=C(P(=O)(c1ccccc1)c1ccccc1)CC3C |
15,631,669 | CC1=C(C)C(=O)C2CC(Cl)=CCC2C1=O |
126,760,299 | CC/C=C(\CC)CCC/N=C(\C)CC |
139,908,420 | COc1ccc(CO[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(N=[N+]=[N-])[C@H]2OCc2ccccc2)cc1 |
24,946,810 | Cn1nc2ccccc2c1C(=O)NC1CCN(CCc2ccccc2F)CC1 |
89,544,218 | CC[C@@H](N)c1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1F |
91,945,420 | CCc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)n(C)n1 |
49,839,395 | Cc1cccc(Nc2ccc3ccccc3c2)n1 |
100,491,468 | COc1ccc(-c2cnc(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)cc1 |
124,969,255 | Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)COCCN3CCCC3=O)CCO2)n1 |
100,229,051 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1 |
136,882,313 | Cn1nc(-c2ccccn2)c2c1NC(=O)C[C@H]2c1cccc2nsnc12 |
122,469,555 | Cc1nc2cccc3c2n1-c1ccc(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cc1S3 |
66,545,394 | O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd] |
140,875,263 | C[Si](C)(C)c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1 |
89,121,613 | C=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(-c3ccc(OCCN(CC)CC)cc3)c12)c1cccnc1 |
41,568,279 | O=C(NCc1nnnn1C1CCCCC1)C1CCCC1 |
74,440,546 | CCCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 |
41,098,062 | CC(C)OC(=O)N[C@H](Cc1ccccc1)c1ccccc1 |
167,475,563 | COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)c(OC)c2F)n1 |
156,558,449 | C1=C2C(=CCC1N(c1ccc(-c3ccc4ccccc4c3-c3ccccc3)cc1)c1ccccc1-c1ccc3ccccc3c1)C1(c3ccccc32)c2ccccc2-c2ccccc21 |
44,461,195 | Cc1scc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)c1-c1ccccc1 |
53,134,326 | CC(C)c1nc(-n2cccc2)sc1C(=O)Nc1ccccc1F |
170,779,546 | c1ccc(-c2ccccc2-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1 |
68,388,788 | Cc1cc(-n2cnc3c(CCC(F)(F)F)cc(-c4ccccc4CO)cc32)ccc1C(=O)NC1CC1 |
516,234 | CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(C)(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 |
70,862,677 | CCN(C)C(=O)C1CCCN(C(=O)c2cn3c(C(=O)NC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)cccc3n2)C1 |
100,234,183 | CCCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1 |
91,687,707 | COCCNC(=O)c1ccc(-c2ccc(C)cc2N)o1 |
84,740,358 | COC(=O)Cc1cn(C)c2cc(F)ccc12 |
145,025,283 | CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.NOC(=O)C1=C=C=NC(c2cc(C(=O)O)ccn2)=C1.[N-]=C=S.[N-]=C=S.[Ru+2] |
18,775,176 | CC(=O)NCc1ccc(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1 |
118,981,821 | CC(c1cc2ncc(Cl)n2nc1-c1ccccc1)n1ccc2c(N)ncnc21 |
158,315,138 | CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)cc(-c6cccc(C#N)c6)n5)cc4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc(C#N)c5)n4)ccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(C#N)c5)n4)cc32)c2ccccc21 |
107,387,513 | OCc1cc(Cl)ccc1Oc1cnc2ccccc2c1 |
97,240,061 | C[C@H](CCN1CCCC1=O)NC[C@@H]1CC=CCC1 |
90,079,299 | CN1CCOC(c2ccc(Nc3ncc4cc(C#CC5CCCC5)c(=O)n(Cc5nccnc5S(C)(=O)=O)c4n3)cc2)C1 |
13,633,145 | NC(=O)c1ccc(NC(=O)CCC(=O)O)nc1 |
20,789,684 | C1=CC2OC1CC21COC(C2CCCC2)C1 |
142,796,038 | CC(C(=O)Nc1c(OC(F)(F)F)ccc(C(N)=O)c1-c1nnc(-c2ccccc2)s1)N1CCN(C)CC1 |
69,829,966 | O=C(O)c1ccccc1Nc1ccc2c(c1)CN(c1ccc(N3CCC4CCCC=C4C3)cc1)C2 |
130,326,096 | c1cc2c3c(nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3c1)-c1ccncc1-2 |
24,626,996 | COC(=O)c1ccoc1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
157,707,527 | CC.CC.CN.CN.c1ccc(SSc2ccccc2)cc1 |
90,342,409 | CCCN(C(=O)c1cc(-c2cccc(C(=O)O)c2)n(C)c(=O)c1O)c1ccc(Cl)c(Cl)c1 |
167,428,490 | COc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1 |
51,355,375 | O=C(c1cnc(C#Cc2ccccc2)s1)N1CC(O)C1 |
124,824,683 | CCN(CC)C[C@H]1CN(C(=O)Cc2ccsc2)Cc2cncn21 |
66,855,484 | CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)n(-c3ccccc3)n2)[C@@H](C)CC)CC1 |
118,478,197 | CN1CC(C(=O)Nc2cc(-c3ccc4ccccc4c3)cc(-c3nc(SCC(=O)O)n[nH]3)c2)CC1=O |
10,397,356 | CC#CCO/N=C1\CN2CCC1C2 |
97,082,695 | O=C1[C@H](NC[C@H]2CCCn3ccnc32)CCN1c1ccccc1 |
170,718,097 | CC(C)(C)c1ncc(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CCC2)c(Oc2ccccc2)n1 |
90,142,051 | C/C(CC(F)(F)F)=N/[S+]([O-])C(C)(C)C |
21,510,110 | Clc1ccccc1N1C=NCC1 |
4,159,993 | COC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 |
7,063,839 | CSc1[nH]c(=O)cc(C)c1C(=O)O |
163,740,754 | N#CC1=NN(c2cc(Cl)c(OC3=NCC(=O)C(Cc4ccc(Br)cc4)=C3)c(Cl)c2)C(=O)CC1=O |
95,882,524 | CCN1CC2(CCN(Cc3cnc(NC[C@H]4CCCO4)nc3)CC2)OC1=O |
166,672,883 | Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)c1C |
156,662,017 | Cc1cccc2nc([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c(=O)c12 |
110,792,499 | Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F |
5,016,789 | COc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 |
57,708,243 | Cn1cnc(C(C)(C)C)c1.[Re] |
29,039,475 | CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)cc1 |
141,386,384 | CO[C@@H]1CNC[C@@H]1NC1COC1 |
15,983,474 | CNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)c(C)cc12 |
67,950,607 | CCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1 |
140,088,867 | CCCCC(O)C1(Br)C=CCCC1 |
146,359,324 | C1=C(c2ccc(C3c4ccccc4-c4cc5c(cc43)C(c3ccccc3)c3ccccc3-5)cc2)N=C(c2ccccc2)N=C(c2ccccc2)C1 |
58,527,956 | CC(C)C(C)OC1CC2CC1C1C=CCC21 |
100,226,673 | O=S(=O)(N1CCCCCC1)N1CCCn2nc([C@@H](O)C3CC3)cc2C1 |
22,280,842 | CN(CCC1CCC(C(=O)N(C)CCCO)CC1)C(=O)O |
165,410,469 | CN(CC1Cc2cccnc2Oc2ccccc21)C(=O)OC(C)(C)C |
170,445,240 | CC(C)(O)C#Cc1cccc(COc2cc(-c3cnn(N4CCCCC4)c3)cnc2N)c1 |
18,320,656 | NC(=O)C1CCOC(c2ccc(Sc3ccc(F)cc3)cc2)C1 |
23,155,610 | CCn1c(SCCC(C)N2CCN(c3cc(C)c4ccccc4n3)CC2)nc2sc(C)c(C)c2c1=O |
77,082,526 | COc1c(F)cc(CN(C)Cc2ncccc2C)cc1F |
67,091,632 | COc1cccc(CC(N)CNc2nnc(-c3ccc4cnccc4c3)s2)c1 |
126,228,204 | O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C1=O)Nc1ccccc1Cl |
166,647,839 | CCOc1ncc2cc(-c3ccc4nc(C5(N)CC5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1 |
142,159,532 | O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CC=C(Oc2ccc(Cl)cc2)CC1 |
141,624,478 | CCNC(=O)c1cccc(C(CC(=O)c2ccc(=O)n(C)c2)c2ccccc2Cl)c1F |
124,159,052 | O=C1NCCC2(CCCC2)C1O |
102,183,479 | Nc1ccccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F |
70,518,180 | COCC(OC)c1ccc(OCC(O)CNC(C)C)cc1 |
100,831,174 | C[C@H](C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1C(=O)CCCc2ccccc21 |
155,177,924 | C=CC(=O)Nc1cccc(CNc2nc(NC(/C=N/CCOC)=C/N)ncc2Cl)c1 |
66,668,533 | Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(C(=O)NC(O)C(C)O)cc1 |
135,349,975 | CC1(C)c2c(ccc3ccccc23)N(Cc2ccccc2)C12CCc1cc([N+](=O)[O-])ccc1O2 |
68,179,597 | Cc1noc(F)c1F |
126,448,477 | O=C(O)c1ccc(CNC(=O)N2CCCO[C@H](CN3CCOCC3)C2)o1 |
56,903,100 | CCOC(=O)CCCN1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1 |
147,180,215 | C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCOCCOCCCC(=O)CCOCC(COCCC(=O)CCCOCCOCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@](C)(O)C(O)[C@H]1C)NC(=O)COCCCCNC(=O)CON=CCCC(C)(C)C |
136,822,624 | COc1ccccc1[C@H]1c2c(-c3ccc(F)cc3)n[nH]c(=O)c2Nc2nnnn21 |
98,556,457 | CCOC(=O)/C(C#N)=C(O)\C(=C/c1ccccc1Cl)NC(=O)c1ccccc1 |
54,358,897 | CCOC(=O)c1nc(Cl)nc(N2CC[S+]([O-])CC2)c1[N+](=O)[O-] |
162,730,630 | Cc1cc(C)c(CN2CCc3c(c(C)c4c(c3-c3ccc(F)nc3)O[C@](C)(C3CCC(N(C)C)CC3)O4)C2=O)c(=O)[nH]1 |
134,063 | CCO[C@]1(O)CC[C@@H]2CC[C@@H]3[C@H]([C@H](NCCC(C)C)C[C@]4(C)[C@@H](C(=O)OC)CC[C@@H]34)[C@@]2(C)C1 |
67,114,433 | COC(=O)c1ccc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H](C)O)CC4)c(C#N)c3)n2)cc1 |
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