CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,421,052 | CN/C(=C\C(N)=N/c1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1)C(=O)NCCO |
42,024,298 | O=C(NCCc1nnc2ccccn12)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O |
143,908,880 | C=C(C)/C=C\C(C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)C |
126,248,323 | CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1 |
88,133,021 | CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCc1ccccc1 |
142,703,075 | CN(C)CC(C)(C)O[Ga](OC(C)(C)CN(C)C)OC(C)(C)CN(C)C |
52,305,587 | CC(C)=CC(=O)NC[C@H](C)Cn1nc(C)cc1C |
69,667,432 | COc1cc(NC(=O)Nc2ccccc2)ccc1C(=O)NCC(C)(C)CN(C)C |
129,321,428 | C=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O |
138,620,018 | O=C(NNc1cc(Br)cc(Br)c1Br)C(=O)NNc1cc(Br)cc(Br)c1Br |
171,089,980 | Cc1cc2c(N)nccc2c(C)c1CNC(=O)C(/C=N/Cc1cccc(C2CC2)c1)=C/N |
100,760,248 | COC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 |
23,538,582 | COc1cccc(OC)c1-c1cc(OC)c(-c2ccc(OCc3ccccc3)c(O)c2)c(O)c1OC |
22,660,749 | O=C1OC2(CCC(O)(C(=O)Nc3cc(-c4cccc(OC(F)F)c4)[nH]n3)CC2)c2c[n+]([O-])ccc21 |
126,221,822 | CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1OC |
5,545,145 | COC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1 |
96,580,890 | O=C(c1ccc2ncsc2c1)N1CCCC[C@H]1CCn1cccn1 |
56,599,755 | CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)sc2C1 |
130,471,377 | CCC(C)OC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F |
162,429,998 | C/C=C\N=C(\C=C/C)C(C)C.CC |
132,133,961 | CC[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCNCC(C)O)CC[C@]4(C)[C@H]3CC[C@]12C |
44,494,936 | CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C |
3,788,593 | CNc1ccc([N+](=O)[O-])cc1-n1cc2c(c1-c1ccc(OC)cc1)c(=O)n(C)c(=O)n2C |
160,328,355 | C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(C)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3COC(=O)/C=C/c1cccc(C(F)(F)F)c1)N4C)OCO2 |
59,510,305 | C#Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2C)cc1 |
67,876,943 | C=CCC1CCC(CCCl)CC1 |
58,447,077 | CC(C)Cc1ccc(NC2CC2)cc1 |
124,549,705 | N[C@H]1CN(C(=O)OCc2ccccc2)CC12CC2 |
87,851,153 | O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1c(Cl)c(Cl)c(Cl)c(Cl)c41)c1ccccc31)-c1ccccc1-2 |
88,563,443 | CC(CN(C)C)CC(C)(C)C(N)=O |
259,008 | NC(CSC(=O)OCc1ccccc1)C(=O)O |
1,988,312 | CCSc1cc(C)nc2c(-c3ccccc3)cnn12 |
124,746,678 | C[C@@H](NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 |
21,455,180 | CC(C)(C)CCCCCC(=O)[O-].CCC[Sn+](CCC)CCC |
89,866,888 | CC(C)c1ccnc(-c2ccc3cnn(C)c3c2)c1 |
20,917,463 | Cc1ccc(CNc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1 |
11,223,882 | COc1cccc(-c2ccc3c(c2)Cc2sc(NI)nc2-3)c1 |
90,276,578 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6c5c(c(Br)n6C)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
130,297,723 | CCN(c1ccc([C@H](COC)CC(=O)O)cc1Nc1ncc(F)cc1F)C1CCOCC1 |
70,412,743 | C/N=C(\N)N(NC=O)C1CCNCC1 |
143,293,289 | C=C(C)Nc1cccc(NC2=NC(c3cccc(NC(=C)c4ccc(C(C)(C)C)cc4)c3C)=CNC2=C)c1 |
168,727,245 | c1ccc(CCc2ccc3cc4c(cc3c2)sc2c3cc5ccc(CCc6ccccc6)cc5cc3sc42)cc1 |
158,860,777 | CC1(C)c2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)c6ccccc6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.CC1(C)c2c(ccc3cc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc23)-c2c1c1ccccc1c1ccccc21.CC1(C)c2c(ccc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc23)-c2c1c1ccccc1c1ccccc21.CC1(C)c2c(ccc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5ccccc5n4)ccc... |
97,145,852 | Cc1cn2c(=O)cc(CN3CCN(C)[C@@]4(CCNC(=O)CC4)C3)nc2s1 |
97,013,075 | O=C(CCc1ccc(Cl)s1)N[C@H]1CCO[C@]2(CCSC2)C1 |
2,846,758 | CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 |
43,132,136 | Clc1ccc(CSc2ccc(Br)cc2)cn1 |
162,705,141 | CCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc5cc(CC)ccc5c4)cc3)c2F)C1 |
169,122,976 | CC.CN1CCCCC1.CNc1ccc(C)cc1 |
158,797,239 | Cc1cc(Cl)ccc1OCC1CN(C(=O)c2cc3c(cc2F)OCC(=O)C3)C1 |
134,477,810 | CC(C)(C)OC(=O)N1C[C@@H]2C(CNCc3ccc(Cl)cc3)[C@@H]2C1 |
169,933,522 | CC1CN(c2ccc(C#N)c3ncccc23)CC(CN2CCN(c3ccccn3)CC2)O1 |
155,334,204 | c1ccc(-c2ccc(-c3c4cccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4cc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cccc34)c(-c3ccccc3)c2)cc1 |
29,091,677 | C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 |
143,376,366 | CSc1nccc(-c2sc(C3CCCC(C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1 |
141,203,606 | Clc1ccc2c(c1Cl)SNN=C2 |
148,100,426 | Cc1c2c(c(C)c(-c3ccccc3)c1-c1ccccc1)C(=O)N(CCC(=O)CC(CO)(CO)CO)C2=O |
155,653,443 | CCc1nnn(Cc2ccc(CO)cc2)c1Oc1cccc(C=O)c1 |
91,674,178 | C=CCOC(=O)c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 |
182,065 | O=C1CC(Sc2nc3ccccc3s2)N1 |
8,025,090 | O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1cccs1 |
152,357,996 | CCC(C)C(C(CC(=O)N1CCCC1CCC(=O)NC(Cc1ccccc1)S(=O)(=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C |
141,330,225 | FC(F)(F)CCN1CCC(c2ccn[nH]2)CC1 |
19,821,025 | CC1(C)SC(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1CO |
161,561,819 | CCCCCCCCOP(=O)(O)OCCC(C)C.CCN(CC)c1ccccc1 |
19,610,839 | Cc1cccc2c1C(=O)C(=O)c1c-2nc2ccccn12 |
59,351,042 | CC(C)(C)C/C(=N/NC(F)(F)F)C1CCCCC1 |
118,503,382 | C[C@@H](NC(=O)C1=CCC(c2ccc(C(F)(F)F)cc2)=N1)c1ccc(OCC(F)(F)F)cn1 |
142,860,749 | CS(=O)(=O)c1ccc(C2=C(c3ccc(CF)cc3)CCC2)cc1 |
160,875,627 | C.CC(C)c1cc(N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1/N=N/c1cc(Cl)ccc1Cl.CC(C)c1cc(N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1N.CC(C)c1cccc(/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.CC(C)c1cccc(N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.CC(C)c1cccc(N)c1.CC(C)c1cccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.OCC1... |
91,816,747 | COC1(CNC(=O)c2cccn(C)c2=O)CCSCC1 |
129,179,145 | CC(=O)N1C2CCC1c1cc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(-c4c(C)cnn4C)c3)ccc12 |
144,624,807 | Nc1ccn2nccc2c1F |
139,559,305 | O=C(COc1ccc(Cl)cc1)Nc1cnc(NC(=O)COc2ccc(Cl)c(F)c2)cn1 |
138,619,557 | O=P(O)(O)NNc1c(Cl)cc(Cl)c(Cl)c1Cl |
86,704,021 | CN1CCC(OC2c3ccccc3CCn3c2nc(-c2ccccc2)c3C(=O)O)CC1 |
13,489,607 | CC(C)(C)c1cc(NC(=O)NCCCl)no1 |
140,030,124 | COc1ncnc(OC)c1CON=Cc1cc(C)cc(C(F)(F)F)n1 |
166,559,491 | CC1=CC2=CC=C3C=C(c4ccc(OCCCN)cc4)S[C@@]3(C)[C@]2(C)S1 |
70,156,986 | Nc1ccc(N)c(C(CC(O)O)N(CCO)CCO)c1 |
155,063,361 | CONc1ccc(-n2cc(C#N)cn2)c(S(N)(=O)=O)c1 |
71,091,574 | CN(C)S(=O)(=O)n1c(C2(C#N)CCNCC2)nc2cc(Br)ccc21 |
129,409,340 | NC[C@@H]1CCCN1C(=O)Cc1ccccc1Br |
71,273,140 | CC1=CC[C@@H](C)C=C1COc1ncc(F)c(C)n1 |
166,490,509 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@](C)(NCCO)CC3 |
143,614,779 | [H]/N=C(C(=C\Nc1ccccc1)/C(=O)NCCNC(=O)N1CCC(N)CC1)\C(F)(F)F |
157,900,639 | COc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n2-c1ccnc(N[C@H]2CCCNC2)n1 |
167,263,686 | CC(c1ccccc1)N(O)C(=O)NC1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1 |
19,957,922 | COCc1cnc2c([N+](=O)[O-])cccc2c1 |
162,657,619 | COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 |
1,013,202 | COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C)c(C)c4)c(Cl)c3N2)cc1OC |
117,989,479 | C=CC[N+](C)(C)CC(O)CS(=O)(=O)O.C[N+](C)(C)CC(=O)O |
154,258,889 | CCOC(=O)C(=C1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C1CCCNC1 |
169,597,914 | CC(C)(C)NCCOC1CC(C(=O)C(C)(C)C)C1 |
50,956,025 | Cc1ccsc1CNC(=O)c1cccc(Cn2cccn2)c1 |
134,153,232 | O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@H]1Cc1ccccc1 |
40,597,066 | CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 |
157,642,479 | O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(OCCCO)cc1.OCCCBr |
165,087,090 | c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2ccccc23)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2oc2ccccc23)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3oc4ccccc4c23)cc(-n2c3ccccc3c3ccccc32)c1 |
8,420,937 | N#Cc1cccc(C(=O)OCc2cc(-c3ccco3)on2)c1 |
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