smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(C)N1NC(CN)CS1(=O)=O | CC=C(C)N1NC(CN)CS1(=O)=O | true | CCC1CC(C(C)CC)C(C)(C)C1 | O=S1(=O)CCNN1 | 205.283 | 51.0349 | -0.6126 | 4 | 2 | 28 | 75.43 |
CC1NC1CNC(=S)NC=CC=O | CC1NC1CNC(=S)NC=CC=O | true | CCCCCC(C)CCC1CC1C | C1CN1 | 199.279 | 55.3261 | -0.4766 | 3 | 3 | 26 | 63.07 |
COC1=C2C(CS(=O)(=O)N2O)NC1 | COC1=C2C(CS(=O)(=O)N2O)NC1 | true | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2NCC=C2N1 | 206.223 | 43.238 | -1.1492 | 5 | 2 | 23 | 78.87 |
OC1COC=CC1S(=O)(=O)C1CN1 | O=S(=O)(C1CN1)C1C=COCC1O | false | CC1CCCCC1C(C)(C)C1CC1 | O=S(=O)(C1C=COCC1)C1CN1 | 205.235 | 45.5973 | -1.3961 | 5 | 2 | 24 | 85.54 |
CN(C1(CCC1)C1CC1)S(N)(=O)=O | CN(C1(C2CC2)CCC1)S(N)(=O)=O | false | CC(C(C)(C)C)C1(C2CC2)CCC1 | C1CC(C2CC2)C1 | 204.295 | 50.1762 | 0.4544 | 2 | 1 | 29 | 63.4 |
CC1=CC(OC1)C1=C(O)C(C)=CS1 | CC1=CC(c2scc(C)c2O)OC1 | false | CC1CCC(C2CCC(C)C2C)C1 | C1=CC(c2cccs2)OC1 | 196.271 | 53.1708 | 2.77972 | 3 | 1 | 25 | 29.46 |
CCC1CS(=O)(=O)N1C(C=C)C=C | C=CC(C=C)N1C(CC)CS1(=O)=O | false | CCC(CC)C1C(CC)CC1(C)C | O=S1(=O)CCN1 | 201.291 | 53.8868 | 1.151 | 2 | 0 | 28 | 37.38 |
CCC#CS(=O)(=O)OC(=C)C(N)=N | C=C(OS(=O)(=O)C#CCC)C(=N)N | false | CCCCC(C)(C)CC(C)C(C)C | 202.235 | 49.1259 | 0.15337 | 4 | 2 | 23 | 93.24 | |
CC(=O)CCC#CC1CNS1(=O)=O | CC(=O)CCC#CC1CNS1(=O)=O | true | CC(C)CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 201.247 | 48.4015 | -0.3394 | 3 | 1 | 24 | 63.24 |
CCC=CCC(C=O)C1=CSN=C1 | CCC=CCC(C=O)c1cnsc1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 195.287 | 54.967 | 2.7819 | 3 | 0 | 26 | 29.96 |
NC(=S)N1CC2=C(NN=C2C=C)O1 | C=Cc1n[nH]c2c1CN(C(N)=S)O2 | false | CCC1CCC2CC(C(C)C)CC12 | c1n[nH]c2c1CNO2 | 196.235 | 51.6351 | 0.4057 | 3 | 2 | 21 | 67.17 |
CN(CCCN)S(=O)(=O)C=C(C)N | CC(N)=CS(=O)(=O)N(C)CCCN | false | CCCCC(C)C(C)(C)CC(C)C | 207.299 | 53.1656 | -0.5832 | 4 | 2 | 30 | 89.42 | |
O=C1CS(=O)(=O)NC2CC2CCN1 | O=C1CS(=O)(=O)NC2CC2CCN1 | true | CC1CCCC2CC2CC(C)(C)C1 | O=C1CS(=O)(=O)NC2CC2CCN1 | 204.251 | 46.4442 | -1.1858 | 3 | 2 | 25 | 75.27 |
CC1NC2=C(NC(=N)S2)C1=CC=C | C=CC=C1c2[nH]c(=N)sc2NC1C | false | CCCC1C(C)CC2CC(C)CC21 | C=C1CNc2sc(=N)[nH]c21 | 193.275 | 55.7831 | 1.93907 | 3 | 3 | 24 | 51.67 |
NCC12CC1C1=CSN=C1CC2O | NCC12CC1c1csnc1CC2O | false | CCC12CC1C1CCCC1CC2C | c1snc2c1C1CC1CC2 | 196.275 | 50.6702 | 0.4925 | 4 | 2 | 25 | 59.14 |
CC=C(C(O)CN)C1=NSC(C)=N1 | CC=C(c1nsc(C)n1)C(O)CN | false | CCC(C)C(CC)C1CCC(C)C1 | c1ncsn1 | 199.279 | 53.3582 | 0.56942 | 5 | 2 | 26 | 72.03 |
CC=C1C(C#N)C(=O)S(=O)(=O)C1=O | CC=C1C(=O)S(=O)(=O)C(=O)C1C#N | false | CCC1C(CC)C(C)C(C)(C)C1C | C=C1CC(=O)S(=O)(=O)C1=O | 199.187 | 41.7938 | -0.44592 | 5 | 0 | 18 | 92.07 |
COC(=O)CC1CC2=CC(=O)SN12 | COC(=O)CC1Cc2cc(=O)sn21 | false | CCC(C)CC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 199.231 | 47.953 | 0.5701 | 5 | 0 | 22 | 48.3 |
NC(=N)NCC(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=C)CNC(=N)N | false | CCC(CCC(C)C)C(C)(C)CC | 201.251 | 51.6546 | -0.97043 | 3 | 3 | 24 | 96.04 | |
NN=CNC1=C(CC=C)SC(=O)S1 | C=CCc1sc(=O)sc1NC=NN | false | CCCCC1CC(C)CC1CCC | O=c1sccs1 | 215.303 | 58.6691 | 1.2122 | 5 | 2 | 22 | 67.48 |
ClC1=C2CC3(CNC3)CCN2C=C1 | Clc1ccn2c1CC1(CC2)CNC1 | false | CC1CCC2CCC3(CCC3)CC12 | c1cc2n(c1)CCC1(CNC1)C2 | 196.681 | 53.0657 | 1.6773 | 2 | 1 | 26 | 16.96 |
NC(=S)N1C(=C)C2(CC2)N=C1CO | C=C1N(C(N)=S)C(CO)=NC12CC2 | false | CCC1CC2(CC2)C(C)C1C(C)C | C=C1NC=NC12CC2 | 197.263 | 54.2502 | -0.0173 | 3 | 2 | 24 | 61.85 |
CCC1=C(SN=N1)N(C)CCC#C | C#CCCN(C)c1snnc1CC | false | CCCCC(C)C1CCCC1CC | c1csnn1 | 195.291 | 56.007 | 1.56 | 4 | 0 | 26 | 29.02 |
CC(OS(C)(=O)=O)C1=NN(N)C=C1 | CC(OS(C)(=O)=O)c1ccn(N)n1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | c1cn[nH]c1 | 205.239 | 46.7212 | -0.3659 | 6 | 1 | 24 | 87.21 |
CC#CC1(O)C2CC(CS1(=O)=O)O2 | CC#CC1(O)C2CC(CS1(=O)=O)O2 | true | CCCC1(C)C2CC(C2)CC1(C)C | O=S1(=O)CC2CC(C1)O2 | 202.231 | 45.4646 | -0.7158 | 4 | 1 | 23 | 63.6 |
CC=C1CC(C)(C)C2=CSC(O)=C12 | CC=C1CC(C)(C)c2csc(O)c21 | false | CCC1CC(C)(C)C2CCC(C)C12 | C=C1CCc2cscc21 | 194.299 | 57.2778 | 3.5383 | 2 | 1 | 27 | 20.23 |
CCOC1(C)C=CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)C=CC1(C)OCC | false | CCCC1(C)CCC(C)(C)CC1C | C=C1CC=CS(=O)(=O)C1 | 202.275 | 52.0978 | 1.2799 | 3 | 0 | 27 | 43.37 |
CC(C)C#CC=CC1=C(O)C=CS1 | CC(C)C#CC=Cc1sccc1O | false | CC(C)CCCCC1CCCC1C | c1ccsc1 | 192.283 | 57.6318 | 3.1263 | 2 | 1 | 25 | 20.23 |
CCOC(=C)N(O)C(=S)N(N)C=C | C=CN(N)C(=S)N(O)C(=C)OCC | false | CCCC(C)C(C)C(C)C(C)CC | 203.267 | 53.2129 | 0.7894 | 4 | 2 | 26 | 61.96 | |
O=S1(=O)NC=CCN1N1CC1C#N | N#CC1CN1N1CC=CNS1(=O)=O | false | CCC1CC1C1CCCCC1(C)C | O=S1(=O)NC=CCN1N1CC1 | 200.223 | 44.0085 | -1.22712 | 4 | 1 | 21 | 76.21 |
CC1OCC2=CC3=CSC(=N)N3C12 | CC1OCC2=Cc3csc(=N)n3C21 | false | CC1CCC2CC3CCC(C)C3C12 | N=c1scc2n1C1COCC1=C2 | 194.259 | 50.5917 | 1.38587 | 4 | 1 | 23 | 38.01 |
OC(=O)C1CC2CC2NS(=O)(=O)C1 | O=C(O)C1CC2CC2NS(=O)(=O)C1 | false | CC(C)C1CC2CC2CC(C)(C)C1 | O=S1(=O)CCCC2CC2N1 | 205.235 | 44.5603 | -0.6012 | 3 | 2 | 24 | 83.47 |
C=CS(=O)(=O)COC1CC1NN=C | C=CS(=O)(=O)COC1CC1NN=C | true | CCCC1CC1CCC(C)(C)CC | C1CC1 | 204.251 | 49.9465 | -0.1351 | 5 | 1 | 25 | 67.76 |
NC(=S)NNCCC=CC(=O)C=C | C=CC(=O)C=CCCNNC(N)=S | false | CCC(C)CCCCCCC(C)C | 199.279 | 56.8848 | 0.0256 | 3 | 3 | 26 | 67.15 | |
ON(C=O)C(=S)NC1=CCC(=C)C1 | C=C1CC=C(NC(=S)N(O)C=O)C1 | false | CCC(C)C(C)CC1CCC(C)C1 | C=C1CC=CC1 | 198.247 | 51.8802 | 0.9424 | 3 | 2 | 23 | 52.57 |
CNC(=S)N1CCC(CC1)C(C)=O | CNC(=S)N1CCC(C(C)=O)CC1 | false | CCC(C)C1CCC(C(C)C)CC1 | C1CCNCC1 | 200.307 | 56.6357 | 0.7917 | 2 | 1 | 29 | 32.34 |
OC1C2C(C#N)C2N2C(=O)SC=C12 | N#CC1C2C(O)c3csc(=O)n3C12 | false | CCC1C2C(C)C3CCC(C)C3C12 | O=c1scc2n1C1CC1C2 | 194.215 | 45.1688 | 0.26748 | 5 | 1 | 19 | 66.02 |
CC(=C)C1=C(CC=C1)C1=CSC=C1 | C=C(C)C1=C(c2ccsc2)CC=C1 | false | CC(C)C1CCCC1C1CCCC1 | C1=CCC(c2ccsc2)=C1 | 188.295 | 59.81 | 4.0377 | 1 | 0 | 25 | 0 |
C=C1NS(=O)(=O)C2OCC2C1C#N | C=C1NS(=O)(=O)C2OCC2C1C#N | true | CCC1C(C)CC(C)(C)C2CCC12 | C=C1CC2COC2S(=O)(=O)N1 | 200.219 | 43.5285 | -0.45462 | 4 | 1 | 21 | 79.19 |
CC#CC1=C(C)SC(OC=NN)=C1 | CC#Cc1cc(OC=NN)sc1C | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 194.259 | 54.9154 | 1.70872 | 4 | 1 | 23 | 47.61 |
CC1CC(C)NS(=O)(=O)S(=O)(=O)C1 | CC1CC(C)NS(=O)(=O)S(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCCNS1(=O)=O | 227.307 | 49.0853 | -0.3361 | 4 | 1 | 26 | 80.31 |
CN1SC=C2COC3C(O)C3N=C12 | CN1SC=C2COC3C(O)C3N=C21 | false | CC1CCC2CCC3C(C)C3CC12 | C1=C2COC3CC3N=C2NS1 | 198.247 | 50.4068 | 0.0043 | 5 | 1 | 23 | 45.06 |
O=C1SN2N=CC(CC#N)NC2=C1 | N#CCC1C=Nn2sc(=O)cc2N1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1cc2n(s1)N=CCN2 | 194.219 | 50.1097 | 0.45148 | 6 | 1 | 19 | 70.18 |
CC(=C)S(=O)(=O)OC1=COCC1=C | C=C1COC=C1OS(=O)(=O)C(=C)C | false | CC1CCCC1CC(C)(C)C(C)C | C=C1C=COC1 | 202.231 | 47.9938 | 1.2942 | 4 | 0 | 23 | 52.6 |
CCS(=O)(=O)C=C(N)CN(C)C=O | CCS(=O)(=O)C=C(N)CN(C)C=O | true | CCC(C)CC(C)CC(C)(C)CC | 206.267 | 50.4252 | -0.6906 | 4 | 1 | 27 | 80.47 | |
O=C1C2C3C1C1C2CC3CS1(=O)=O | O=C1C2C3CC4CS(=O)(=O)C3C1C42 | false | CC1C2C3CC4CC(C)(C)C3C1C42 | O=C1C2C3CC4CS(=O)(=O)C3C1C42 | 198.243 | 44.6488 | -0.1356 | 3 | 0 | 23 | 51.21 |
CN1CC2CC(CCC1=O)S2(=O)=O | CN1CC2CC(CCC1=O)S2(=O)=O | true | CC1CCC2CC(CC1C)C2(C)C | O=C1CCC2CC(CN1)S2(=O)=O | 203.263 | 47.9838 | -0.2057 | 3 | 0 | 26 | 54.45 |
CS(=O)(=O)C(=O)OC1CN(C1)N=C | C=NN1CC(OC(=O)S(C)(=O)=O)C1 | false | CCC1CC(CC(C)C(C)(C)C)C1 | C1CNC1 | 206.223 | 46.2348 | -0.5326 | 6 | 0 | 23 | 76.04 |
OC1C=C(NC=O)C2=C1NC(=O)S2 | O=CNC1=CC(O)c2[nH]c(=O)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1[nH]c2c(s1)C=CC2 | 198.203 | 47.0762 | -0.4297 | 4 | 3 | 19 | 82.19 |
O=S1(=O)C2CC3OC1C1NC1C3N2 | O=S1(=O)C2CC3OC1C1NC1C3N2 | true | CC1(C)C2CC3CC1C1CC1C3C2 | O=S1(=O)C2CC3OC1C1NC1C3N2 | 202.235 | 43.6212 | -1.8319 | 5 | 2 | 23 | 77.34 |
O=S(=O)(C1NC1C#N)C1CON=C1 | N#CC1NC1S(=O)(=O)C1C=NOC1 | false | CCC1CC1C(C)(C)C1CCCC1 | O=S(=O)(C1C=NOC1)C1CN1 | 201.207 | 43.4765 | -1.39272 | 6 | 1 | 20 | 101.46 |
CC1=CC(=C)C=C2N1C=NS2(=O)=O | C=C1C=C(C)N2C=NS(=O)(=O)C2=C1 | false | CC1CC(C)C2CCC(C)(C)C2C1 | C=C1C=CN2C=NS(=O)(=O)C2=C1 | 196.231 | 50.2308 | 0.9751 | 3 | 0 | 21 | 49.74 |
CC1OC2C3OC2C2=C(N=CS2)C13 | CC1OC2C3OC2C1c1ncsc13 | false | CC1CC2C3CC2C1C1CCCC31 | c1nc2c(s1)C1OC3C2COC13 | 195.243 | 46.804 | 1.4675 | 4 | 0 | 22 | 31.35 |
CC(=C)C1=CC(=O)S(=O)(=O)C1=NO | C=C(C)C1=CC(=O)S(=O)(=O)C1=NO | false | CCC1C(C(C)C)CC(C)C1(C)C | N=C1C=CC(=O)S1(=O)=O | 201.203 | 46.0453 | 0.2316 | 5 | 1 | 20 | 83.8 |
CC12NC1CC1NC1C(=O)S2(=O)=O | CC12NC1CC1NC1C(=O)S2(=O)=O | true | CC1C2CC2CC2CC2(C)C1(C)C | O=C1C2NC2CC2NC2S1(=O)=O | 202.235 | 44.5842 | -1.6401 | 5 | 2 | 23 | 95.09 |
CC1CC2=C(C=CS2)C(CN)N1C | CC1Cc2sccc2C(CN)N1C | false | CCC1C(C)C(C)CC2CCCC21 | c1cc2c(s1)CCNC2 | 196.319 | 57.0434 | 1.6243 | 3 | 1 | 29 | 29.26 |
CONC(=S)N1CC1(C)C(C)CO | CONC(=S)N1CC1(C)C(C)CO | true | CCCC(C)C1CC1(C)C(C)CC | C1CN1 | 204.295 | 54.1035 | 0.125 | 3 | 2 | 29 | 44.5 |
COC1=C(CN)N=C2SC=C(C)N12 | COc1c(CN)nc2scc(C)n12 | false | CCC1CC2CCC(C)C2C1CC | c1cn2ccsc2n1 | 197.263 | 52.2494 | 1.17152 | 5 | 1 | 24 | 52.55 |
CC(=CC1=C(C)C=NO1)S(C)(=O)=O | CC(=Cc1oncc1C)S(C)(=O)=O | false | CC1CCCC1CC(C)C(C)(C)C | c1cnoc1 | 201.247 | 49.7348 | 1.38842 | 4 | 0 | 24 | 60.17 |
CCS(=O)(=O)OC(=C)CON=CC | C=C(CON=CC)OS(=O)(=O)CC | false | CCCCCC(C)CC(C)(C)CC | 207.251 | 49.8038 | 0.8887 | 5 | 0 | 26 | 64.96 | |
CC12CCS(=O)(=O)C3C(CC13O)N2 | CC12CCS(=O)(=O)C3C(CC31O)N2 | false | CC1(C)CCC2(C)CC3CC2(C)C31 | O=S1(=O)CCC2NC3CC2C31 | 203.263 | 47.0873 | -0.9612 | 4 | 2 | 26 | 66.4 |
CC1CC2(CN2C)S(=O)(=O)NC1=O | CC1CC2(CN2C)S(=O)(=O)NC1=O | true | CC1CC(C)(C)C2(CC1C)CC2C | O=C1CCC2(CN2)S(=O)(=O)N1 | 204.251 | 46.2045 | -0.8861 | 4 | 1 | 25 | 66.25 |
CC1C2COC=CS(=O)(=O)CNC12 | CC1C2COC=CS(=O)(=O)CNC12 | true | CC1C2CCCCC(C)(C)CCC12 | O=S1(=O)C=COCC2CC2NC1 | 203.263 | 48.4565 | 0.0842 | 4 | 1 | 26 | 55.4 |
C=C1C2=C(CS(=O)(=O)C1=O)C=CS2 | C=C1C(=O)S(=O)(=O)Cc2ccsc21 | false | CC1C2CCCC2CC(C)(C)C1C | C=C1C(=O)S(=O)(=O)Cc2ccsc21 | 214.267 | 50.9838 | 1.2163 | 4 | 0 | 19 | 51.21 |
N=C1CCCCON2SN=CC2=N1 | N=C1CCCCON2SN=CC2=N1 | true | CC1CCCCCC2CCCC2C1 | N=C1CCCCON2SN=CC2=N1 | 198.251 | 52.8867 | 1.42727 | 5 | 1 | 23 | 61.04 |
CNC1C(C1(C)N1CC1)S(O)(=O)=O | CNC1C(S(=O)(=O)O)C1(C)N1CC1 | false | CCC1C(C(C)(C)C)C1(C)C1CC1 | C1CC1N1CC1 | 206.267 | 48.1623 | -1.0813 | 4 | 2 | 27 | 69.41 |
CCC(CC)C1=NSN=C1C(C)C | CCC(CC)c1nsnc1C(C)C | false | CCC(CC)C1CCCC1C(C)C | c1cnsn1 | 198.335 | 57.321 | 3.5651 | 3 | 0 | 31 | 25.78 |
CC(O)C1=CC=C(S1)C(CO)=NN | CC(O)c1ccc(C(CO)=NN)s1 | false | CCC(CC)C1CCC(C(C)C)C1 | c1ccsc1 | 200.263 | 52.763 | 0.4565 | 5 | 3 | 25 | 78.84 |
ClC1=CN2C(CCC22COC2=O)=C1 | O=C1OCC12CCc1cc(Cl)cn12 | false | CC1CC2CCC3(CCC3C)C2C1 | O=C1OCC12CCc1cccn12 | 197.621 | 46.696 | 1.3398 | 3 | 0 | 21 | 31.23 |
COC1=C2C3C=C(C)CN3C2=NS1 | COc1snc2c1C1C=C(C)CN21 | false | CCC1CCC2C3CC(C)CC3C12 | C1=CC2c3csnc3N2C1 | 194.259 | 52.51 | 1.9727 | 4 | 0 | 23 | 25.36 |
CCCC(C)OC1=C(C=O)N=CS1 | CCCC(C)Oc1scnc1C=O | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 199.275 | 52.4995 | 2.523 | 4 | 0 | 26 | 39.19 |
CNN=C(C#C)C(NC(N)=S)C=C | C#CC(=NNC)C(C=C)NC(N)=S | false | CCCC(CC)C(CC)CC(C)C | 196.279 | 59.2338 | -0.4172 | 3 | 3 | 25 | 62.44 | |
CC1CN1C1=CC2=CSC(=O)N2N1 | CC1CN1c1cc2csc(=O)n2[nH]1 | false | CC1CC1C1CC2CCC(C)C2C1 | O=c1scc2cc(N3CC3)[nH]n12 | 195.247 | 52.7027 | 0.8976 | 4 | 1 | 22 | 40.28 |
CNC1=CSC=C1C1=CCCC1N | CNc1cscc1C1=CCCC1N | false | CCC1CCCC1C1CCCC1C | C1=C(c2ccsc2)CCC1 | 194.303 | 59.0521 | 2.2943 | 3 | 2 | 27 | 38.05 |
CN1SC(=O)C(CC(=C)C(C)=O)=N1 | C=C(Cc1nn(C)sc1=O)C(C)=O | false | CC1CC(C)C(CC(C)C(C)C)C1 | O=c1cn[nH]s1 | 198.247 | 50.88 | 0.5295 | 5 | 0 | 23 | 51.96 |
CC1NCC2(C#C)C1N2S(N)(=O)=O | C#CC12CNC(C)C1N2S(N)(=O)=O | false | CCC12CCC(C)C1C2C(C)(C)C | C1NCC2NC12 | 201.251 | 47.7629 | -1.7622 | 3 | 2 | 24 | 75.2 |
CCCC(=CC=O)C1=CSC=C1C | CCCC(=CC=O)c1cscc1C | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 194.299 | 58.005 | 3.43892 | 2 | 0 | 27 | 17.07 |
C1C2CC1C1=NNC(S1)=NN=CC2 | C1=NN=C2NN=C(S2)C2CC(C1)C2 | false | C1CCC2CC(C2)C2CCC(C1)C2 | C1=NN=C2NN=C(S2)C2CC(C1)C2 | 194.263 | 54.9197 | 1.408 | 5 | 1 | 23 | 49.11 |
C=CCN1C(=N)C2=C(C=CS2)C1=O | C=CCN1C(=N)c2sccc2C1=O | false | CCCC1C(C)C2CCCC2C1C | N=C1NC(=O)c2ccsc21 | 192.243 | 52.3812 | 1.71527 | 3 | 1 | 21 | 44.16 |
CC#CCC1CC11NC(=S)NC1=C | C=C1NC(=S)NC12CC2CC#CC | false | CCCCC1CC12CC(C)CC2C | C=C1NC(=S)NC12CC2 | 192.287 | 56.9144 | 1.1499 | 1 | 2 | 25 | 24.06 |
CN1CC2C1S(=O)(=O)C1CC21C=O | CN1CC2C1S(=O)(=O)C1CC21C=O | true | CCC12CC1C(C)(C)C1C(C)CC12 | O=S1(=O)C2CC2C2CNC21 | 201.247 | 45.7298 | -0.7399 | 4 | 0 | 24 | 54.45 |
CC1N(C)CC2NCC12S(O)(=O)=O | CC1N(C)CC2NCC21S(=O)(=O)O | false | CC1CC2CCC2(C(C)(C)C)C1C | C1NCC2NCC12 | 206.267 | 48.1623 | -1.0813 | 4 | 2 | 27 | 69.64 |
CCC1CC(C1)C1CS(=O)(=O)CN1 | CCC1CC(C2CS(=O)(=O)CN2)C1 | false | CCC1CC(C2CCC(C)(C)C2)C1 | O=S1(=O)CNC(C2CCC2)C1 | 203.307 | 52.0825 | 0.7667 | 3 | 1 | 30 | 46.17 |
COC1ON(CC=C1)C(=S)NN=C | C=NNC(=S)N1CC=CC(OC)O1 | false | CCCC(C)C1CCCC(CC)C1 | C1=CCONC1 | 201.251 | 53.0107 | 0.2524 | 4 | 1 | 24 | 46.09 |
NC1=CC(=O)CC2CS(=O)(=O)C2N1 | NC1=CC(=O)CC2CS(=O)(=O)C2N1 | true | CC1CC(C)CC2C(C1)CC2(C)C | O=C1C=CNC2C(C1)CS2(=O)=O | 202.235 | 46.0949 | -1.2804 | 5 | 2 | 23 | 89.26 |
COC1=C(O)SC2=C1C(N)CC2N | COc1c(O)sc2c1C(N)CC2N | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cc2c(s1)CCC2 | 200.263 | 51.0096 | 0.8656 | 5 | 3 | 25 | 81.5 |
CCN1OC(C)C=C(CO)NC1=S | CCN1OC(C)C=C(CO)NC1=S | true | CCC1CC(C)CC(CC)C(C)C1 | S=C1NC=CCON1 | 202.279 | 53.8295 | 0.3927 | 3 | 2 | 27 | 44.73 |
CC(O)S(=O)(=O)CC1CCC=NO1 | CC(O)S(=O)(=O)CC1CCC=NO1 | true | CC(C)C(C)(C)CC1CCCCC1 | C1=NOCCC1 | 207.251 | 48.0666 | -0.0957 | 5 | 1 | 26 | 75.96 |
CNC1=NC(NC=O)=CC(N)=C1Cl | CNc1nc(NC=O)cc(N)c1Cl | false | CCCC1CC(C)C(C)C(CC)C1 | c1ccncc1 | 200.629 | 52.8928 | 0.9272 | 4 | 3 | 22 | 80.04 |
CC(CN)S(=O)(=O)N1CC1(C)CO | CC(CN)S(=O)(=O)N1CC1(C)CO | true | CCC(C)C(C)(C)C1CC1(C)CC | C1CN1 | 208.283 | 49.633 | -1.27 | 4 | 2 | 29 | 83.4 |
OCS(=O)(=O)N1CC1C=NNC=O | O=CNN=CC1CN1S(=O)(=O)CO | false | CCCCCC1CC1C(C)(C)CC | C1CN1 | 207.211 | 44.1913 | -2.318 | 5 | 2 | 22 | 98.84 |
COC1CNCC=C1C1=NC=NS1 | COC1CNCC=C1c1ncns1 | false | CCC1CCCCC1C1CCCC1 | C1=C(c2ncns2)CCNC1 | 197.263 | 51.5527 | 0.5397 | 5 | 1 | 24 | 47.04 |
CC(C)(NC1CC1)C1=CSC(O)=C1 | CC(C)(NC1CC1)c1csc(O)c1 | false | CC1CCC(C(C)(C)CC2CC2)C1 | c1cc(CNC2CC2)cs1 | 197.303 | 55.1675 | 2.4408 | 3 | 2 | 28 | 32.26 |
CC(OC=O)C1CCC(=C)S1(=O)=O | C=C1CCC(C(C)OC=O)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 204.247 | 47.6928 | 0.6388 | 4 | 0 | 25 | 60.44 |
CC1(CC=O)NCC2NC(=S)NC12 | CC1(CC=O)NCC2NC(=S)NC21 | false | CCCC1(C)CCC2CC(C)CC21 | S=C1NC2CNCC2N1 | 199.279 | 53.5341 | -0.8478 | 3 | 3 | 26 | 53.16 |
CNCC(NN1CCNC1=S)C=O | CNCC(C=O)NN1CCNC1=S | false | CCCC(CC)CC1CCCC1C | S=C1NCCN1 | 202.283 | 54.2211 | -1.532 | 4 | 3 | 27 | 56.4 |
CC1OC2CC11OC2C2=C1SN=C2 | CC1OC2CC13OC2c1cnsc13 | false | CC1CC2CC13CC2C1CCCC13 | c1nsc2c1C1OC23COC1C3 | 195.243 | 46.57 | 1.6007 | 4 | 0 | 22 | 31.35 |
CC=CC(=C)OC1=NOC(S1)=NN | C=C(C=CC)Oc1noc(=NN)s1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1oncs1 | 199.235 | 48.7124 | 0.9791 | 6 | 1 | 22 | 73.64 |
CC12OCC1(COC=C2)S(N)(=O)=O | CC12C=COCC1(S(N)(=O)=O)CO2 | false | CC(C)(C)C12CCCCC1(C)CC2 | C1=CC2OCC2CO1 | 205.235 | 45.2872 | -0.6535 | 4 | 1 | 24 | 78.62 |
CC1=NSC2=C1C(=O)C=COCO2 | Cc1nsc2c1C(=O)C=COCO2 | false | CC1CCCCCC2CCC(C)C12 | O=C1C=COCOc2sncc21 | 197.215 | 46.9015 | 1.51442 | 5 | 0 | 20 | 48.42 |
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