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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C2NC(N)=CC2=C(CC)S1 | CCc1sc(CC)c2[nH]c(N)cc12 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2cscc2[nH]1 | 194.303 | 59.3441 | 2.9364 | 2 | 2 | 27 | 41.81 |
CC1N(C=O)C2=C(NC1=O)N=CS2 | CC1C(=O)Nc2ncsc2N1C=O | false | CCC1C(C)C(C)CC2CCCC21 | O=C1CNc2scnc2N1 | 197.219 | 48.7487 | 0.4465 | 4 | 1 | 20 | 62.3 |
CC(=N)NN1C=C2CS(=O)(=O)C2=N1 | CC(=N)Nn1cc2c(n1)S(=O)(=O)C2 | false | CC(C)CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cc2c[nH]nc21 | 200.223 | 45.8782 | -0.28893 | 5 | 2 | 21 | 87.84 |
CC1=CC#CCC2=C(CO1)SN=C2 | CC1=CC#CCc2cnsc2CO1 | false | CC1CCCCC2CCCC2CC1 | C1#CCc2cnsc2COC=C1 | 191.255 | 52.14 | 2.123 | 3 | 0 | 22 | 22.12 |
NC1=C(Cl)C=NC=C1C1=CON=C1 | Nc1c(Cl)cncc1-c1cnoc1 | false | CC1CCCC(C2CCCC2)C1C | c1cncc(-c2cnoc2)c1 | 195.609 | 49.1564 | 1.9722 | 4 | 1 | 19 | 64.94 |
CCC1CNC1(C#N)S(=O)(=O)NC | CCC1CNC1(C#N)S(=O)(=O)NC | true | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 203.267 | 48.1072 | -0.61512 | 4 | 2 | 26 | 81.99 |
CC1=CC(C=CNN=C)=C(CO)S1 | C=NNC=Cc1cc(C)sc1CO | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 196.275 | 56.6975 | 1.72472 | 4 | 2 | 25 | 44.62 |
CCN1NC(COC)C=CNC1=S | CCN1NC(COC)C=CNC1=S | true | CCCC1CCCC(C)C(CC)C1 | S=C1NC=CCNN1 | 201.295 | 56.0534 | 0.2297 | 3 | 2 | 28 | 36.53 |
NCC(=C)C#CC(NC(N)=S)=NO | C=C(C#CC(=NO)NC(N)=S)CN | false | CCC(C)CCC(CC)CC(C)C | 198.251 | 55.113 | -0.8744 | 4 | 4 | 23 | 96.66 | |
CC1C2NN3C(CNC3=S)C=CC12 | CC1C2C=CC3CNC(=S)N3NC12 | false | CC1CCC2CCC3C(C)C3CC12 | S=C1NCC2C=CC3CC3NN12 | 195.291 | 54.9454 | 0.254 | 2 | 2 | 26 | 27.3 |
COC1=NN=C(CC2(N)CCC2)S1 | COc1nnc(CC2(N)CCC2)s1 | false | CCC1CCC(CC2(C)CCC2)C1 | c1nnc(CC2CCC2)s1 | 199.279 | 50.9344 | 0.9706 | 5 | 1 | 26 | 61.03 |
C=C1CC=CC1C1=CC(C=O)=NS1 | C=C1CC=CC1c1cc(C=O)ns1 | false | CCC1CCC(C2CCCC2C)C1 | C=C1CC=CC1c1ccns1 | 191.255 | 53.1395 | 2.5553 | 3 | 0 | 22 | 29.96 |
CC1=C2OC3=C(SN=N3)C2(C)CC1 | CC1=C2Oc3nnsc3C2(C)CC1 | false | CC1CCC2(C)C1CC1CCCC12 | C1=C2Oc3nnsc3C2CC1 | 194.259 | 49.823 | 2.256 | 4 | 0 | 23 | 35.01 |
CCC12CC11CS(=O)(=O)C=C1NC2 | CCC12CNC3=CS(=O)(=O)CC31C2 | false | CCC12CCC3CC(C)(C)CC31C2 | O=S1(=O)C=C2NCC3CC23C1 | 199.275 | 49.6465 | 0.6459 | 3 | 1 | 26 | 46.17 |
COC1C(OCC1=O)C1=NN=CS1 | COC1C(=O)COC1c1nncs1 | false | CCC1C(C)CCC1C1CCCC1 | O=C1COC(c2nncs2)C1 | 200.219 | 44.406 | 0.1935 | 6 | 0 | 21 | 61.31 |
COCCCNC1=CC(Cl)=C(N)N1 | COCCCNc1cc(Cl)c(N)[nH]1 | false | CCCCCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 203.673 | 55.1978 | 1.6987 | 3 | 3 | 27 | 63.07 |
CC1OCC11CN2SC(=O)SC2=N1 | CC1OCC12CN1SC(=O)SC1=N2 | false | CC1CC2CC3(CCC3C)CC2C1 | O=C1SC2=NC3(COC3)CN2S1 | 216.287 | 52.864 | 1.3305 | 6 | 0 | 21 | 41.9 |
CNC1(C)C=CN(C=C1)S(C)(=O)=O | CNC1(C)C=CN(S(C)(=O)=O)C=C1 | false | CCC1(C)CCC(C(C)(C)C)CC1 | C1=CNC=CC1 | 202.279 | 52.4275 | 0.2671 | 3 | 1 | 27 | 49.41 |
CNC1C(=CC)C2CC(N2)S1(=O)=O | CC=C1C2CC(N2)S(=O)(=O)C1NC | false | CCC1C2CC(C2)C(C)(C)C1CC | C=C1CS(=O)(=O)C2CC1N2 | 202.279 | 50.8532 | -0.4054 | 4 | 2 | 27 | 58.2 |
OC1CCC(NCC#N)S(=O)(=O)C1 | N#CCNC1CCC(O)CS1(=O)=O | false | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CCCCC1 | 204.251 | 46.4313 | -1.00482 | 5 | 2 | 25 | 90.19 |
CC1C2CN2C(=S)NN=CC1CO | CC1C(CO)C=NNC(=S)N2CC12 | false | CCC1CCCC(C)C2CC2C1C | S=C1NN=CCCC2CN12 | 199.279 | 54.4595 | -0.2109 | 3 | 2 | 26 | 47.63 |
COCC1=C(SC(O)=C1)C(N)C#C | C#CC(N)c1sc(O)cc1COC | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 197.259 | 52.4582 | 1.2331 | 4 | 2 | 24 | 55.48 |
OCC1(OCC2=C1N=CS2)C1CC1 | OCC1(C2CC2)OCc2scnc21 | false | CCC1(C2CC2)CCC2CCCC21 | c1nc2c(s1)COC2C1CC1 | 197.259 | 48.3908 | 1.2709 | 4 | 1 | 24 | 42.35 |
C=C1OC2=NSC=C2C11C=CC=C1 | C=C1Oc2nscc2C12C=CC=C2 | false | CC1CC2CCCC2C12CCCC2 | C=C1Oc2nscc2C12C=CC=C2 | 189.239 | 51.84 | 2.413 | 3 | 0 | 20 | 22.12 |
CC(CC1=COC2=C1SC=C2)C#N | CC(C#N)Cc1coc2ccsc12 | false | CCC(C)CC1CCC2CCCC21 | c1cc2sccc2o1 | 191.255 | 52.572 | 3.19648 | 3 | 0 | 22 | 36.93 |
C=CCOC=C(C=C)C1=NSN=C1 | C=CCOC=C(C=C)c1cnsn1 | false | CCCCCC(CC)C1CCCC1 | c1cnsn1 | 194.259 | 54.232 | 2.2676 | 4 | 0 | 23 | 35.01 |
NN1C=C(Cl)C2=C1C1CCC=C1C2 | Nn1cc(Cl)c2c1C1CCC=C1C2 | false | CC1CC(C)C2C1CC1CCCC12 | C1=C2Cc3cc[nH]c3C2CC1 | 194.665 | 53.3544 | 2.2152 | 2 | 1 | 24 | 30.95 |
NS(=O)(=O)C1=CNC2CN(C=N)C12 | N=CN1CC2NC=C(S(N)(=O)=O)C21 | false | CCC1CC2CCC(C(C)(C)C)C12 | C1=CC2NCC2N1 | 202.239 | 47.3916 | -1.62063 | 4 | 3 | 23 | 99.28 |
CC1=NC2=C(C3CN13)S(=O)(=O)N=C2 | CC1=NC2=C(C3CN13)S(=O)(=O)N=C2 | true | CC1CC2CCC(C)(C)C2C2CC12 | O=S1(=O)N=CC2=C1C1CN1C=N2 | 197.219 | 48.0408 | -0.2716 | 4 | 0 | 20 | 61.87 |
OC1=C(Cl)C2=C(N1)N1CCC1C=C2 | Oc1[nH]c2c(c1Cl)C=CC1CCN21 | false | CC1CC2C3CCC3CCC2C1C | C1=CC2CCN2c2[nH]ccc21 | 196.637 | 52.2525 | 1.9792 | 2 | 2 | 22 | 39.26 |
NC(=O)NS(=O)(=O)OCCN1CC1 | NC(=O)NS(=O)(=O)OCCN1CC1 | true | CC(C)CC(C)(C)CCCC1CC1 | C1CN1 | 209.227 | 44.0309 | -1.7683 | 5 | 2 | 24 | 101.5 |
CC(O)C(=O)S(=O)(=O)C=CC(N)=N | CC(O)C(=O)S(=O)(=O)C=CC(=N)N | false | CC(C)CCC(C)(C)C(C)C(C)C | 206.223 | 46.6617 | -1.24173 | 5 | 3 | 23 | 121.31 | |
CCN=C1NC2=NCCCCN2S1 | CCN=C1NC2=NCCCCN2S1 | true | CCCC1CC2CCCCCC2C1 | N=C1NC2=NCCCCN2S1 | 198.295 | 56.9447 | 1.0655 | 4 | 1 | 27 | 39.99 |
CN=C1CC(CO)C=CN1C(N)=S | CN=C1CC(CO)C=CN1C(N)=S | true | CCC1CCC(C(C)C)C(CC)C1 | N=C1CCC=CN1 | 199.279 | 56.3162 | 0.0862 | 3 | 2 | 26 | 61.85 |
CC(O)C1=C(N)OC2=C1NC(=O)S2 | CC(O)c1c(N)oc2sc(=O)[nH]c12 | false | CC1CC2CC(C)C(C(C)C)C2C1 | O=c1[nH]c2ccoc2s1 | 200.219 | 49.7579 | 0.8181 | 5 | 3 | 21 | 92.25 |
OC(C#N)C1=NC(=N)C=NS1(=O)=O | N#CC(O)C1=NC(=N)C=NS1(=O)=O | false | CCC(C)C1CC(C)CCC1(C)C | N=C1C=NS(=O)(=O)C=N1 | 200.179 | 44.1933 | -1.33915 | 5 | 2 | 17 | 126.73 |
COC(=CC)C(O)C=NNC(N)=S | CC=C(OC)C(O)C=NNC(N)=S | false | CCC(CC)C(C)CCCC(C)C | 203.267 | 55.1859 | -0.2835 | 4 | 3 | 26 | 79.87 | |
ClC1=C2C3CC3C3NC3CN2N=C1 | Clc1cnn2c1C1CC1C1NC1C2 | false | CC1CCC2CC3CC3C3CC3C12 | c1cc2n(n1)CC1NC1C1CC21 | 195.653 | 48.7967 | 0.994 | 3 | 1 | 23 | 39.76 |
NC(=N)C=C1CC(O)C2=C1C=CS2 | N=C(N)C=C1CC(O)c2sccc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1CCc2sccc21 | 194.259 | 53.7869 | 1.50457 | 3 | 3 | 23 | 70.1 |
NC1=NSC2=C1C1CC2CC=NN1 | Nc1nsc2c1C1CC2CC=NN1 | false | CC1CCC2C3CCCCC(C3)C12 | C1=NNC2CC(C1)c1sncc12 | 194.263 | 52.8701 | 1.2328 | 5 | 2 | 23 | 63.3 |
C=C1C=CC(C#N)C2CS(=O)(=O)N12 | C=C1C=CC(C#N)C2CS(=O)(=O)N12 | true | CCC1CCC(C)C2C1CC2(C)C | C=C1C=CCC2CS(=O)(=O)N12 | 196.231 | 46.7968 | 0.22368 | 3 | 0 | 21 | 61.17 |
NC1=CS(=O)(=O)N(C=CCC1)N=C | C=NN1C=CCCC(N)=CS1(=O)=O | false | CCC1CCCCC(C)CC1(C)C | O=S1(=O)C=CCCC=CN1 | 201.251 | 50.9522 | 0.3414 | 4 | 1 | 24 | 75.76 |
CC12CC1C(O)S(=O)(=O)NCC2=O | CC12CC1C(O)S(=O)(=O)NCC2=O | true | CC1C2CC2(C)C(C)CCC1(C)C | O=C1CNS(=O)(=O)CC2CC12 | 205.235 | 44.1503 | -1.1669 | 4 | 2 | 24 | 83.47 |
CCC1=C(SC=C1)C(CO)=NOC | CCc1ccsc1C(CO)=NOC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 199.275 | 54.3288 | 1.6533 | 4 | 1 | 26 | 41.82 |
C=C1CN2CC2(C#CC#N)S1(=O)=O | C=C1CN2CC2(C#CC#N)S1(=O)=O | true | CCCCC12CC1CC(C)C2(C)C | C=C1CN2CC2S1(=O)=O | 194.215 | 45.7528 | -0.53262 | 4 | 0 | 19 | 60.94 |
C=CNC(=S)NC(=N)C(C=O)C#N | C=CNC(=S)NC(=N)C(C#N)C=O | false | CCCC(C)CC(C)C(CC)CC | 196.235 | 51.9601 | -0.09005 | 4 | 3 | 21 | 88.77 | |
CS(=O)(=O)NC1=C2N=CNC2CO1 | CS(=O)(=O)NC1=C2N=CNC2CO1 | true | CC(C)(C)CC1CCC2CCCC21 | C1=NC2=COCC2N1 | 203.223 | 46.3732 | -1.265 | 5 | 2 | 22 | 79.79 |
CC=C(C)S(=O)(=O)C(=C)C1COC1 | C=C(C1COC1)S(=O)(=O)C(C)=CC | false | CCC(C)C(C)(C)C(C)C1CCC1 | C1COC1 | 202.275 | 51.7998 | 1.485 | 3 | 0 | 27 | 43.37 |
NC(CCOC=O)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(N)CCOC=O | false | CCCCCC(C)CC(C)(C)CC | 203.219 | 46.6562 | -0.6449 | 5 | 1 | 22 | 86.46 | |
NC(=N)CONS(=O)(=O)CCCO | N=C(N)CONS(=O)(=O)CCCO | false | CCCCC(C)(C)CCCC(C)C | 211.243 | 46.4914 | -1.84423 | 5 | 4 | 26 | 125.5 | |
CNC1=C(C=CC1C=C)S(N)(=O)=O | C=CC1C=CC(S(N)(=O)=O)=C1NC | false | CCC1CCC(C(C)(C)C)C1CC | C1=CCC=C1 | 200.263 | 52.0199 | 0.0779 | 3 | 2 | 25 | 72.19 |
CC1NCC1C#CC1=C(N)N=CS1 | CC1NCC1C#Cc1scnc1N | false | CC1CCCC1CCC1CCC1C | C(#CC1CNC1)c1cncs1 | 193.275 | 54.3591 | 0.6847 | 4 | 2 | 24 | 50.94 |
COC1(CC1O)C(=C)CS(N)(=O)=O | C=C(CS(N)(=O)=O)C1(OC)CC1O | false | CCC1(C(C)CC(C)(C)C)CC1C | C1CC1 | 207.251 | 47.478 | -1.0191 | 4 | 2 | 26 | 89.62 |
CC12CC(NC(N)=S)C1NC=NC2 | CC12CN=CNC1C(NC(N)=S)C2 | false | CC(C)CC1CC2(C)CCCCC12 | C1=NCC2CCC2N1 | 198.295 | 56.7158 | -0.4017 | 3 | 3 | 27 | 62.44 |
CC1=CC(=NS1)C(C)(C)NCC=C | C=CCNC(C)(C)c1cc(C)sn1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cnsc1 | 196.319 | 58.0767 | 2.46222 | 3 | 1 | 29 | 24.92 |
CC(C)OCC=COC1=NSC=C1 | CC(C)OCC=COc1ccsn1 | false | CC(C)CCCCCC1CCCC1 | c1cnsc1 | 199.275 | 52.97 | 2.4606 | 4 | 0 | 26 | 31.35 |
CCC1=C2C=C(C)SN2C(N)=C1C | CCc1c(C)c(N)n2sc(C)cc12 | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2ccsn2c1 | 194.303 | 58.5384 | 2.76224 | 3 | 1 | 27 | 30.43 |
ON=C1CCN(CS(=O)(=O)C#C)C1 | C#CS(=O)(=O)CN1CCC(=NO)C1 | false | CCC1CCC(CC(C)(C)CC)C1 | N=C1CCNC1 | 202.235 | 48.0313 | -0.5147 | 5 | 1 | 23 | 69.97 |
CNCC1CCS(=O)(=O)NC1CO | CNCC1CCS(=O)(=O)NC1CO | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)CCCCN1 | 208.283 | 49.83 | -1.494 | 4 | 3 | 29 | 78.43 |
CC1(CNC=C1C#N)S(=O)(=O)CO | CC1(S(=O)(=O)CO)CNC=C1C#N | false | CCC1CCCC1(C)C(C)(C)CC | C1=CNCC1 | 202.235 | 46.1093 | -0.87962 | 5 | 2 | 23 | 90.19 |
NC1=NSC(N)=C1CCC(=O)C#N | N#CC(=O)CCc1c(N)nsc1N | false | CCC(C)CCC1C(C)CCC1C | c1cnsc1 | 196.235 | 49.8798 | 0.33278 | 6 | 2 | 21 | 105.79 |
CC(C1=NSC=N1)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)c1ncsn1 | false | CCCC(C)(C)C(C)C1CCCC1 | c1ncsn1 | 216.287 | 50.9438 | 0.6471 | 5 | 0 | 21 | 59.92 |
CC1=C(C=C)C(=NS1)C(CO)=NO | C=Cc1c(C(CO)=NO)nsc1C | false | CCC(CC)C1CCC(C)C1CC | c1cnsc1 | 198.247 | 52.3513 | 1.26512 | 5 | 2 | 23 | 65.71 |
ON=C1CCNS(=O)(=O)N(O)C1=C | C=C1C(=NO)CCNS(=O)(=O)N1O | false | CCC1CCCC(C)(C)C(C)C1C | C=C1NS(=O)(=O)NCCC1=N | 207.211 | 43.5265 | -0.7404 | 5 | 3 | 22 | 102.23 |
CC1=CNC(=N)N(C2CC12)C(N)=S | CC1=CNC(=N)N(C(N)=S)C2CC12 | false | CC(C)C1C(C)CCC(C)C2CC21 | N=C1NC=CC2CC2N1 | 196.279 | 55.1388 | 0.36227 | 2 | 3 | 25 | 65.14 |
CC1CC(C)(N)CCC2=C1SC=N2 | CC1CC(C)(N)CCc2ncsc21 | false | CC1CC(C)(C)CCC2CCCC12 | c1nc2c(s1)CCCCC2 | 196.319 | 56.0594 | 2.3003 | 3 | 1 | 29 | 38.91 |
CC1(NC2C1C(N)=CS2(=O)=O)C#N | CC1(C#N)NC2C1C(N)=CS2(=O)=O | false | CCC1(C)CC2C1C(C)CC2(C)C | O=S1(=O)C=CC2CNC21 | 199.235 | 45.6219 | -0.95732 | 5 | 2 | 22 | 95.98 |
COS(=O)(=O)C(NCC=O)C1CN1 | COS(=O)(=O)C(NCC=O)C1CN1 | true | CCCCC(C1CC1)C(C)(C)CC | C1CN1 | 208.239 | 45.5742 | -1.951 | 6 | 2 | 25 | 94.41 |
CC1C2CNC3=NSN=C3CNC12 | CC1C2CNc3nsnc3CNC12 | false | CC1C2CCC3CCCC3CCC12 | C1NC2CC2CNc2nsnc21 | 196.279 | 51.6804 | 0.6877 | 5 | 2 | 25 | 49.84 |
ONS(=O)(=O)NC1C2CC1C=NO2 | O=S(=O)(NO)NC1C2C=NOC1C2 | false | CCC(C)(C)CC1C2CCCC1C2 | C1=NOC2CC1C2 | 207.211 | 42.2377 | -1.4273 | 5 | 3 | 22 | 100.02 |
NC1=C(Cl)C(O)=C(N1)N1CCN=C1 | Nc1[nH]c(N2C=NCC2)c(O)c1Cl | false | CC1CC(C2CCCC2)C(C)C1C | C1=NCCN1c1ccc[nH]1 | 200.629 | 52.5849 | 0.8042 | 4 | 3 | 22 | 77.64 |
CCNC(=N)C1=CC(=NS1)C#CC | CC#Cc1cc(C(=N)NCC)sn1 | false | CCCC1CCC(C(C)CCC)C1 | c1cnsc1 | 193.275 | 55.1714 | 1.44937 | 3 | 2 | 24 | 48.77 |
NN1SC2=C(CN3C(CO)C23)C1=N | N=c1c2c(sn1N)C1C(CO)N1C2 | false | CCC1C2CC3C(C)C(C)CC3C12 | N=c1[nH]sc2c1CN1CC21 | 198.251 | 47.4719 | -1.02593 | 6 | 3 | 23 | 78.04 |
C1C=CC#CCC2=C3NC1C3=NS2 | C1#CCc2snc3c2NC3CC=C1 | false | C1CCCC2CCC3C(CC1)CC23 | C1#CCc2snc3c2NC3CC=C1 | 188.255 | 53.7147 | 2.1155 | 3 | 1 | 21 | 24.92 |
CC1C2=C(NC(=N)N2C)NS1(=O)=O | CC1c2c([nH]c(=N)n2C)NS1(=O)=O | false | CC1CC2CC(C)(C)C(C)C2C1C | N=c1[nH]c2c([nH]1)NS(=O)(=O)C2 | 202.239 | 46.5759 | -0.35103 | 4 | 3 | 23 | 90.74 |
O=C1SC=NN1C1CC=C(C1)C#N | N#CC1=CCC(n2ncsc2=O)C1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1scnn1C1CC=CC1 | 193.231 | 48.341 | 1.08968 | 5 | 0 | 20 | 58.68 |
CN(C)C1=C(C)SC(=N1)C(=O)C=O | Cc1sc(C(=O)C=O)nc1N(C)C | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1cscn1 | 198.247 | 51.5725 | 0.89912 | 5 | 0 | 23 | 50.27 |
C=CC1C2CC2C2=NNS(=O)(=O)C12 | C=CC1C2CC2C2=NNS(=O)(=O)C21 | false | CCC1C2CC2C2CCC(C)(C)C12 | O=S1(=O)NN=C2C3CC3CC21 | 198.247 | 48.5625 | 0.0959 | 3 | 1 | 23 | 58.53 |
CC(=C1OCC=C1)C1=NC=C(N)S1 | CC(=C1C=CCO1)c1ncc(N)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=CC(=Cc2nccs2)OC1 | 194.259 | 54.2124 | 2.0427 | 4 | 1 | 23 | 48.14 |
CC#CCC1=C(Cl)C(OC=C1)=NO | CC#CCc1ccoc(=NO)c1Cl | false | CCCCC1CCCC(CC)C1C | N=c1cccco1 | 197.621 | 48.2215 | 1.7887 | 3 | 1 | 21 | 45.73 |
CC1OS(=O)(=O)C1(N)C1C=NN=C1 | CC1OS(=O)(=O)C1(N)C1C=NN=C1 | true | CC1CC(C)(C)C1(C)C1CCCC1 | O=S1(=O)OCC1C1C=NN=C1 | 203.223 | 46.8592 | -0.9237 | 6 | 1 | 22 | 94.11 |
CC1C(CN=C(N)C#N)NS1(=O)=O | CC1C(CN=C(N)C#N)NS1(=O)=O | true | CCC(C)CCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 202.239 | 47.4079 | -1.44272 | 4 | 2 | 23 | 108.34 |
O=CC1=C2C3NCC=C3OC2=CS1 | O=Cc1scc2c1C1NCC=C1O2 | false | CCC1CCC2CC3CCCC3C12 | C1=C2Oc3cscc3C2NC1 | 193.227 | 49.1612 | 1.4812 | 4 | 1 | 20 | 38.33 |
N=C1SNC2=C1C(=O)C=C2CC#C | C#CCC1=CC(=O)c2c1[nH]sc2=N | false | CCCC1CC(C)C2C(C)CCC12 | N=c1s[nH]c2c1C(=O)C=C2 | 190.227 | 50.2819 | 1.15867 | 3 | 2 | 19 | 56.71 |
NC(=N)C1C2CS(=O)(=O)C(=C)C1O2 | C=C1C2OC(CS1(=O)=O)C2C(=N)N | false | CC(C)C1C2CC1C(C)C(C)(C)C2 | C=C1C2CC(CS1(=O)=O)O2 | 202.235 | 46.9919 | -0.75193 | 4 | 2 | 23 | 93.24 |
NCC1=NC=C(S1)C1CC=CC1O | NCc1ncc(C2CC=CC2O)s1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CCC(c2cncs2)C1 | 196.275 | 52.5102 | 1.0062 | 4 | 2 | 25 | 59.14 |
CC(CNC(C)=O)C1=C(C)SN=C1 | CC(=O)NCC(C)c1cnsc1C | false | CC(C)CCC(C)C1CCCC1C | c1cnsc1 | 198.291 | 53.9497 | 1.69112 | 3 | 1 | 27 | 41.99 |
CCNC(=N)OC(C)S(=O)(=O)NC | CCNC(=N)OC(C)S(=O)(=O)NC | true | CCCC(C)CC(C)C(C)(C)CC | 209.271 | 49.9299 | -0.55753 | 4 | 3 | 28 | 91.28 | |
CNC(C)C1=NSC(NCC=O)=N1 | CNC(C)c1nsc(NCC=O)n1 | false | CCCCC1CCC(C(C)CC)C1 | c1ncsn1 | 200.267 | 51.9374 | 0.4293 | 6 | 2 | 25 | 66.91 |
CN1C2CC1C1=C(OC=C)SC=C21 | C=COc1scc2c1C1CC2N1C | false | CCCC1CCC2C3CC(C3C)C12 | c1scc2c1C1CC2N1 | 193.271 | 53.006 | 2.7017 | 3 | 0 | 24 | 12.47 |
CC1=C2OS(=O)(=O)COC2C(O)C1 | CC1=C2OS(=O)(=O)COC2C(O)C1 | true | CC1CC(C)C2CC(C)(C)CCC12 | O=S1(=O)COC2CCC=C2O1 | 206.219 | 43.0686 | -0.2723 | 5 | 1 | 23 | 72.83 |
O=C1NN2NC3CC(C3)CN=C2S1 | O=C1NN2NC3CC(CN=C2S1)C3 | false | CC1CC2CCC3CC(C3)CC2C1 | O=C1NN2NC3CC(CN=C2S1)C3 | 198.251 | 49.9114 | 0.3126 | 5 | 2 | 23 | 56.73 |
CC1=CC2=C(S1)C(C)(O)C(NN)=C2 | Cc1cc2c(s1)C(C)(O)C(NN)=C2 | false | CCC1CC2CC(C)CC2C1(C)C | C1=Cc2ccsc2C1 | 196.275 | 53.9269 | 1.08182 | 4 | 3 | 25 | 58.28 |
CC12C(CO)C1C(=C)C1=NSN=C21 | C=C1c2nsnc2C2(C)C(CO)C12 | false | CCC1C2C(C)C3CCCC3C12C | C=C1c2nsnc2C2CC12 | 194.259 | 50.3608 | 1.0609 | 4 | 1 | 23 | 46.01 |
CC1(OCC2C(O)C12)C1=CSN=N1 | CC1(c2csnn2)OCC2C(O)C21 | false | CC1C2CCC(C)(C3CCCC3)C12 | c1snnc1C1OCC2CC21 | 198.247 | 46.1998 | 0.3904 | 5 | 1 | 23 | 55.24 |
CNCC1=CS(=O)(=O)C2=C(O)CN12 | CNCC1=CS(=O)(=O)C2=C(O)CN12 | true | CCCC1CC(C)(C)C2C(C)CC12 | O=S1(=O)C=CN2CC=C21 | 202.235 | 47.2903 | -0.4817 | 5 | 2 | 23 | 69.64 |
CN1OC2C(NN=C1)C2S(C)(=O)=O | CN1C=NNC2C(O1)C2S(C)(=O)=O | false | CC1CCCC2C(C1)C2C(C)(C)C | C1=NNC2CC2ON1 | 205.239 | 46.6835 | -1.4397 | 6 | 1 | 24 | 71 |
NCCC12CN(C1)C1=C2SC(=O)N1 | NCCC12CN(C1)c1[nH]c(=O)sc12 | false | CCCC12CC(C1)C1CC(C)CC12 | O=c1[nH]c2c(s1)C1CN2C1 | 197.263 | 52.5021 | -0.1434 | 4 | 2 | 24 | 62.12 |
CC(=O)C1=CSC2=C1NCC2C#C | C#CC1CNc2c(C(C)=O)csc21 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2c(s1)CCN2 | 191.255 | 54.3872 | 2.093 | 3 | 1 | 22 | 29.1 |
CCC=CC=CC1=C(N)C(=O)NS1 | CCC=CC=Cc1s[nH]c(=O)c1N | false | CCCCCCC1CCC(C)C1C | O=c1ccs[nH]1 | 196.275 | 57.8171 | 1.998 | 3 | 2 | 25 | 58.88 |
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