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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NOC(NC1)=NS(=O)(=O)C#N | CC1=NOC(=NS(=O)(=O)C#N)NC1 | false | CCC(C)(C)CC1CCC(C)CC1 | N=C1NCC=NO1 | 202.195 | 44.1645 | -0.85102 | 5 | 1 | 19 | 103.91 |
CC1C2NC1(C)C1C2OCS1(=O)=O | CC1C2NC1(C)C1C2OCS1(=O)=O | true | CC1C2CC1(C)C1C2CCC1(C)C | O=S1(=O)COC2C3CC(N3)C21 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CC(C)(C)C1=CSC=C1C(O)C=C | C=CC(O)c1cscc1C(C)(C)C | false | CCC(C)C1CCCC1C(C)(C)C | c1ccsc1 | 196.315 | 58.1758 | 3.265 | 2 | 1 | 29 | 20.23 |
N=C1NOCCS(=O)(=O)COC=C1 | N=C1C=COCS(=O)(=O)CCON1 | false | CC1CCCCC(C)(C)CCCC1 | N=C1C=COCS(=O)(=O)CCON1 | 206.223 | 45.6932 | -0.59893 | 5 | 2 | 23 | 88.48 |
CC(N)C1OC2C1NS(=O)(=O)C2O | CC(N)C1OC2C1NS(=O)(=O)C2O | true | CC(C)C1CC2C1CC(C)(C)C2C | O=S1(=O)CC2OCC2N1 | 208.239 | 44.1607 | -2.279 | 5 | 3 | 25 | 101.65 |
CC(O)C1C2C=C3CNC(=S)N3C12 | CC(O)C1C2C=C3CNC(=S)N3C21 | false | CC(C)C1C2CC3CCC(C)C3C21 | S=C1NCC2=CC3CC3N12 | 196.275 | 52.9715 | 0.0694 | 2 | 2 | 25 | 35.5 |
C1NC2C3C1C2C1C3C2=NSN=C12 | C1NC2C3C1C2C1c2nsnc2C13 | false | C1CC2C(C1)C1C3C4CCC3C4C21 | C1NC2C3C1C2C1c2nsnc2C13 | 191.259 | 47.6517 | 0.5665 | 4 | 1 | 22 | 37.81 |
COCCCC1=CSC=C1C=CC | CC=Cc1cscc1CCCOC | false | CCCCCC1CCCC1CCC | c1ccsc1 | 196.315 | 59.224 | 3.3602 | 2 | 0 | 29 | 9.23 |
CS(=O)(=O)C#CC#CC1=COC=C1 | CS(=O)(=O)C#CC#Cc1ccoc1 | false | CC(C)(C)CCCCC1CCCC1 | c1ccoc1 | 194.211 | 48.2058 | 0.6366 | 3 | 0 | 19 | 47.28 |
CC1(O)CC1CCS(=O)(=O)N1CC1 | CC1(O)CC1CCS(=O)(=O)N1CC1 | true | CC(C)(CCC1CC1(C)C)C1CC1 | O=S(=O)(CCC1CC1)N1CC1 | 205.279 | 48.7076 | -0.2072 | 3 | 1 | 28 | 57.38 |
CN(N=C(C=C)C=C(C)C)C(N)=S | C=CC(C=C(C)C)=NN(C)C(N)=S | false | CCC(CC(C)C)CC(C)C(C)C | 197.307 | 61.6114 | 1.67 | 2 | 1 | 28 | 41.62 | |
CC(OC1=CC=NS1)C1C(C)C1C | CC(Oc1ccns1)C1C(C)C1C | false | CC(CC1CCCC1)C1C(C)C1C | c1cc(OCC2CC2)sn1 | 197.303 | 54.022 | 2.8124 | 3 | 0 | 28 | 22.12 |
CC1(CN2NC(SC2=N)=NO)CC1 | CC1(Cn2[nH]c(=NO)sc2=N)CC1 | false | CCC1CC(C)C(CC2(C)CC2)C1 | N=c1[nH]n(CC2CC2)c(=N)s1 | 200.267 | 47.2049 | 0.44717 | 5 | 3 | 25 | 77.16 |
OCS(=O)(=O)N1C2CC=CC1C2=O | O=C1C2C=CCC1N2S(=O)(=O)CO | false | CCC(C)(C)C1C2CCCC1C2C | O=C1C2C=CCC1N2 | 203.219 | 44.1846 | -1.1522 | 4 | 1 | 22 | 74.68 |
NC1=C(CS(=O)(=O)C1=CC#N)C#N | N#CC=C1C(N)=C(C#N)CS1(=O)=O | false | CCCC1C(C)C(CC)CC1(C)C | C=C1C=CCS1(=O)=O | 195.203 | 44.3092 | -0.44134 | 5 | 1 | 18 | 107.74 |
NC1CN(O)C(=N)C2=C1C=C(O)S2 | N=C1c2sc(O)cc2C(N)CN1O | false | CC1CC2C(C)CC(C)C(C)C2C1 | N=C1NCCc2ccsc21 | 199.235 | 48.2334 | 0.48367 | 5 | 4 | 22 | 93.57 |
C=C1NC(=S)NC1C1(CC1)N1CC1 | C=C1NC(=S)NC1C1(N2CC2)CC1 | false | CC1CC(C)C(C2(C3CC3)CC2)C1 | C=C1NC(=S)NC1C1(N2CC2)CC1 | 195.291 | 55.3354 | 0.1946 | 2 | 2 | 26 | 27.07 |
CCC(CC)N=C1SC(=O)NN1N | CCC(CC)N=c1sc(=O)[nH]n1N | false | CCC(CC)CC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 202.283 | 53.0131 | 0.041 | 5 | 2 | 27 | 76.17 |
COC1C(C)C1ON1C=CC(Cl)=C1 | COC1C(C)C1On1ccc(Cl)c1 | false | CCC1C(C)C1CC1CCC(C)C1 | c1ccn(OC2CC2)c1 | 201.653 | 49.771 | 1.6034 | 3 | 0 | 25 | 23.39 |
CC1=C(SN=C1)C1=NN(CC1)C=N | Cc1cnsc1C1=NN(C=N)CC1 | false | CCC1CCC(C2CCCC2C)C1 | c1cc(C2=NNCC2)sn1 | 194.263 | 53.4947 | 1.46839 | 4 | 1 | 23 | 52.34 |
CC1(C)C(=C)OC(=O)C(=C)S1(=O)=O | C=C1OC(=O)C(=C)S(=O)(=O)C1(C)C | false | CC1CC(C)C(C)(C)C(C)(C)C1C | C=C1CS(=O)(=O)C(=C)C(=O)O1 | 202.231 | 47.3708 | 0.764 | 4 | 0 | 23 | 60.44 |
NCC1=NS(=O)(=O)N2C3CC3N=C12 | NCC1=NS(=O)(=O)N2C1=NC1CC12 | false | CCC1CC(C)(C)C2C3CC3CC12 | O=S1(=O)N=CC2=NC3CC3N21 | 200.223 | 46.8762 | -1.5005 | 4 | 1 | 21 | 88.12 |
C=C1C2C3C(C1CCC3=O)S2(=O)=O | C=C1C2CCC(=O)C3C1S(=O)(=O)C23 | false | CC1CCC2C(C)C3C1C2C3(C)C | C=C1C2CCC(=O)C3C1S(=O)(=O)C23 | 198.243 | 46.8568 | 0.3171 | 3 | 0 | 23 | 51.21 |
CC1=C(C)OCC2=CC(NC1)=NS2 | CC1=C(C)OCc2cc(ns2)NC1 | false | CC1CCC2CCC(CCC1C)C2 | C1=COCc2cc(ns2)NC1 | 196.275 | 53.7667 | 2.3791 | 4 | 1 | 25 | 34.15 |
CC=CC(C)(C)C(=N)NS(N)(=O)=O | CC=CC(C)(C)C(=N)NS(N)(=O)=O | true | CCCC(C)(C)C(C)CC(C)(C)C | 205.283 | 52.5646 | 0.35907 | 3 | 3 | 28 | 96.04 | |
CC1=CC(Cl)=C(O1)C=CC#CCN | Cc1cc(Cl)c(C=CC#CCN)o1 | false | CCCCCCC1CC(C)CC1C | c1ccoc1 | 195.649 | 54.3194 | 2.21672 | 2 | 1 | 23 | 39.16 |
CN1C(CC#C)CNS(=O)(=O)C1=N | C#CCC1CNS(=O)(=O)C(=N)N1C | false | CCCC1CCC(C)(C)C(C)C1C | N=C1NCCNS1(=O)=O | 201.251 | 49.6502 | -0.82213 | 3 | 2 | 24 | 73.26 |
CONC1=NSC(OC=CC)=C1O | CC=COc1snc(NOC)c1O | false | CCCCC1CCC(CCC)C1C | c1cnsc1 | 202.235 | 49.8525 | 1.7344 | 6 | 2 | 23 | 63.61 |
NCC1=C(Cl)C2=C(O1)S(=O)(=O)N=C2 | NCc1oc2c(c1Cl)C=NS2(=O)=O | false | CCC1CC2C(CCC2(C)C)C1C | O=S1(=O)N=Cc2ccoc21 | 220.637 | 46.3892 | 0.5129 | 4 | 1 | 18 | 85.66 |
COC1=C(C)C#CCNC(=S)NC1 | COC1=C(C)C#CCNC(=S)NC1 | true | CCC1CCC(C)CCCCC1C | S=C1NCC#CC=CCN1 | 196.275 | 56.0884 | 0.3879 | 2 | 2 | 25 | 33.29 |
C=COCC1=C(NCC=O)C=NS1 | C=COCc1sncc1NCC=O | false | CCCCC1CCCC1CCCC | c1cnsc1 | 198.247 | 51.6537 | 1.414 | 5 | 1 | 23 | 51.22 |
CC#CC(=COC(C)C)S(C)(=O)=O | CC#CC(=COC(C)C)S(C)(=O)=O | true | CCCC(CCC(C)C)C(C)(C)C | 202.275 | 52.5978 | 1.3207 | 3 | 0 | 27 | 43.37 | |
OCC1=CC=CN(C1)S(=O)(=O)C#C | C#CS(=O)(=O)N1C=CC=C(CO)C1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=CCNC=C1 | 199.231 | 48.7676 | -0.3451 | 3 | 1 | 22 | 57.61 |
CC1CC1NC(=S)N1OC(=N)N=C1 | CC1CC1NC(=S)n1cnc(=N)o1 | false | CC1CCC(C(C)CC2CC2C)C1 | N=c1ncn(C(=S)NC2CC2)o1 | 198.251 | 49.0484 | 0.08657 | 5 | 2 | 23 | 66.84 |
CC1=NC=C(S1)C1C(N)C1C=NO | Cc1ncc(C2C(N)C2C=NO)s1 | false | CCCC1C(C)C1C1CCC(C)C1 | c1ncc(C2CC2)s1 | 197.263 | 51.3359 | 0.95222 | 5 | 2 | 24 | 71.5 |
OC1C(NC2=C1SC(C=C)=N2)C=O | C=Cc1nc2c(s1)C(O)C(C=O)N2 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2c(s1)CCN2 | 196.231 | 50.6395 | 0.8125 | 5 | 2 | 21 | 62.22 |
CC(O)C1CCN1N=C1NSC=N1 | CC(O)C1CCN1N=c1ncs[nH]1 | false | CC(C)C1CCC1CC1CCCC1 | c1nc(=NN2CCC2)[nH]s1 | 200.267 | 48.8195 | -0.258 | 5 | 2 | 25 | 64.51 |
C=NN1C(=S)NOC2COC3CC123 | C=NN1C(=S)NOC2COC3CC321 | false | CCC1C(C)CCC2CCC3CC231 | S=C1NOC2COC3CC32N1 | 199.235 | 49.0827 | -0.3664 | 4 | 1 | 22 | 46.09 |
CC1CN(C2CON=C2N1)C(N)=S | CC1CN(C(N)=S)C2CON=C2N1 | false | CC1CC2CCCC2C(C(C)C)C1 | C1CNC2CON=C2N1 | 200.267 | 53.2641 | -0.764 | 4 | 2 | 25 | 62.88 |
CN1C(=N)OC2=C1C(N)=CS2(=O)=O | Cn1c2c(oc1=N)S(=O)(=O)C=C2N | false | CC1CC2C(C(C)CC2(C)C)C1C | N=c1[nH]c2c(o1)S(=O)(=O)C=C2 | 201.207 | 42.8839 | -0.85803 | 6 | 2 | 20 | 102.08 |
CNCCCOCC1=NSC(=O)N1 | CNCCCOCc1nsc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]cns1 | 203.267 | 50.9344 | -0.0425 | 5 | 2 | 26 | 67.01 |
CC(C)N1NCCC(C)ONC1=S | CC1CCNN(C(C)C)C(=S)NO1 | false | CC1CCCC(C(C)C)C(C)CC1 | S=C1NNCCCON1 | 203.311 | 55.8754 | 0.7997 | 3 | 2 | 30 | 36.53 |
CCOC1=C(SC(O)=C1CN)C#C | C#Cc1sc(O)c(CN)c1OCC | false | CCCC1C(CC)CC(C)C1CC | c1ccsc1 | 197.259 | 52.9792 | 1.2924 | 4 | 2 | 24 | 55.48 |
CNCC12CC1ON(C(N)=S)C2=C | C=C1N(C(N)=S)OC2CC12CNC | false | CCCC12CC1CC(C(C)C)C2C | C=C1NOC2CC12 | 199.279 | 53.6141 | -0.031 | 3 | 2 | 26 | 50.52 |
CNC12CC(N)C1NS(=O)(=O)C2N | CNC12CC(N)C1NS(=O)(=O)C2N | true | CCC12CC(C)C1CC(C)(C)C2C | O=S1(=O)CC2CCC2N1 | 206.271 | 48.202 | -2.738 | 5 | 4 | 27 | 110.24 |
CC1CON=C1CNC1=NC=CS1 | CC1CON=C1CNc1nccs1 | false | CC1CCCC1CCC1CCCC1 | c1csc(NCC2=NOCC2)n1 | 197.263 | 53.1547 | 1.5773 | 5 | 1 | 24 | 46.51 |
CC1C(CCC1C1=CC=NS1)C#N | CC1C(C#N)CCC1c1ccns1 | false | CCC1CCC(C2CCCC2)C1C | c1cc(C2CCCC2)sn1 | 192.287 | 52.356 | 2.79638 | 3 | 0 | 25 | 36.68 |
CN1CC1C(C(C)=C)S(=O)(=O)C=O | C=C(C)C(C1CN1C)S(=O)(=O)C=O | false | CCC(C)(C)C(C(C)C)C1CC1C | C1CN1 | 203.263 | 50.6903 | -0.1499 | 4 | 0 | 26 | 54.22 |
CC(=O)C1CN2C=C3C=CSC3=C12 | CC(=O)C1Cn2cc3ccsc3c21 | false | CC(C)C1CC2CC3CCCC3C21 | c1cc2cn3c(c2s1)CC3 | 191.255 | 53.237 | 2.389 | 3 | 0 | 22 | 22 |
CC1C(CCS(=O)(=O)C1=O)C1CN1 | CC1C(=O)S(=O)(=O)CCC1C1CN1 | false | CC1C(C2CC2)CCC(C)(C)C1C | O=C1CC(C2CN2)CCS1(=O)=O | 203.263 | 47.8555 | -0.4444 | 4 | 1 | 26 | 73.15 |
COC1=CC2=NCC(=CC#N)N2S1 | COC1=CC2=NCC(=CC#N)N2S1 | true | CCCC1CCC2CC(CC)CC12 | C=C1CN=C2C=CSN12 | 193.231 | 50.52 | 1.25758 | 5 | 0 | 20 | 48.62 |
CC1(COC1)C1(CNC(=S)N1)C=O | CC1(C2(C=O)CNC(=S)N2)COC1 | false | CCC1(C2(C)CCC2)CCC(C)C1 | S=C1NCC(C2COC2)N1 | 200.263 | 51.4574 | -0.5617 | 3 | 2 | 25 | 50.36 |
CN1N=C(C(O)C#C)S(=O)(=O)C1=N | C#CC(O)C1=NN(C)C(=N)S1(=O)=O | false | CCC(C)C1CC(C)C(C)C1(C)C | N=C1NN=CS1(=O)=O | 201.207 | 46.6843 | -1.41103 | 5 | 2 | 20 | 93.82 |
CCC1=CSC(N1)=NC(CN)=NO | CCc1csc(=NC(CN)=NO)[nH]1 | false | CCC(CC)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 200.267 | 51.8866 | 0.2857 | 4 | 3 | 25 | 86.76 |
NCC1OC=CC11C=COS1(=O)=O | NCC1OC=CC12C=COS2(=O)=O | false | CCC1CCCC12CCCC2(C)C | O=S1(=O)OC=CC12C=COC2 | 203.219 | 44.9432 | -0.5299 | 5 | 1 | 22 | 78.62 |
OCC1CC=CCS(=O)(=O)CCN1 | O=S1(=O)CC=CCC(CO)NCC1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)CC=CCCNCC1 | 205.279 | 51.2873 | -0.6884 | 4 | 2 | 28 | 66.4 |
CCC1NS(=O)(=O)CNC1(C)C=O | CCC1NS(=O)(=O)CNC1(C)C=O | true | CCC1CC(C)(C)CCC1(C)CC | O=S1(=O)CNCCN1 | 206.267 | 48.6062 | -0.7973 | 4 | 2 | 27 | 75.27 |
CCC1(C)C(C(C)=O)C2=CSN=C12 | CCC1(C)c2nscc2C1C(C)=O | false | CCC1(C)C2CCCC2C1C(C)C | c1snc2c1CC2 | 195.287 | 53.179 | 2.497 | 3 | 0 | 26 | 29.96 |
CNC(=O)C1C(N)CC2=CSN=C12 | CNC(=O)C1c2nscc2CC1N | false | CCC(C)C1C(C)CC2CCCC21 | c1snc2c1CCC2 | 197.263 | 50.6011 | -0.1439 | 4 | 2 | 24 | 68.01 |
COC1=NC=NC(C(=C)C#N)=C1Cl | C=C(C#N)c1ncnc(OC)c1Cl | false | CCC(C)C1CCCC(CC)C1C | c1cncnc1 | 195.609 | 48.241 | 1.67538 | 4 | 0 | 19 | 58.8 |
CC1=CC=C(C2CC2)C1S(N)(=O)=O | CC1=CC=C(C2CC2)C1S(N)(=O)=O | true | CC1CCC(C2CC2)C1C(C)(C)C | C1=CCC(C2CC2)=C1 | 199.275 | 51.4592 | 0.9398 | 2 | 1 | 26 | 60.16 |
CC1(CC(O)=O)NC(=S)NC1C=C | C=CC1NC(=S)NC1(C)CC(=O)O | false | CCC1CC(C)CC1(C)CC(C)C | S=C1NCCN1 | 200.263 | 53.5122 | 0.2521 | 2 | 3 | 25 | 61.36 |
NC=C(C(=O)C=O)C1=CSC(O)=C1 | NC=C(C(=O)C=O)c1csc(O)c1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1ccsc1 | 197.215 | 49.2192 | 0.5213 | 5 | 2 | 20 | 80.39 |
CC12NC1C(C=NN)C1=CSN=C21 | CC12NC1C(C=NN)c1csnc12 | false | CCCC1C2CCCC2C2(C)CC12 | c1snc2c1CC1NC21 | 194.263 | 51.8101 | 0.3718 | 5 | 2 | 23 | 73.21 |
O=C1C2OC2C2N1CC1=C2N=CS1 | O=C1C2OC2C2c3ncsc3CN12 | false | CC1C2CC2C2C3CCCC3CC12 | O=C1C2OC2C2c3ncsc3CN12 | 194.215 | 44.066 | 0.3074 | 4 | 0 | 19 | 45.73 |
COC1=C(SC=C1Cl)C(=C)C1CN1 | C=C(c1scc(Cl)c1OC)C1CN1 | false | CCC1C(C)CCC1C(C)C1CC1 | C=C(c1cccs1)C1CN1 | 215.705 | 56.7057 | 2.3951 | 3 | 1 | 23 | 31.17 |
NS(=O)(=O)C1=C(O)C2=C(NCC2)S1 | NS(=O)(=O)c1sc2c(c1O)CCN2 | false | CC1C2CCCC2CC1C(C)(C)C | c1cc2c(s1)NCC2 | 220.275 | 49.5507 | 0.0691 | 5 | 3 | 21 | 92.42 |
NCC1C2=C(NS1(=O)=O)C1OC1C2 | NCC1C2=C(NS1(=O)=O)C1OC1C2 | true | CCC1C2CC3CC3C2CC1(C)C | O=S1(=O)CC2=C(N1)C1OC1C2 | 202.235 | 45.2019 | -1.3281 | 4 | 2 | 23 | 84.72 |
NCC(=C)N1OC2=CSC=C2N=C1 | C=C(CN)N1C=Nc2cscc2O1 | false | CCC(C)C1CCC2CCCC2C1 | C1=Nc2cscc2ON1 | 195.247 | 53.1324 | 1.4897 | 5 | 1 | 22 | 50.85 |
N=CN1CC#CCCC2=CC1=CS2 | N=CN1CC#CCCc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1#CCNc2csc(c2)CC1 | 190.271 | 56.5457 | 2.11117 | 2 | 1 | 23 | 27.09 |
CC=C1C=CCC1(O)C1=CSN=N1 | CC=C1C=CCC1(O)c1csnn1 | false | CCC1CCCC1(C)C1CCCC1 | C=C1C=CCC1c1csnn1 | 194.259 | 51.3198 | 1.6319 | 4 | 1 | 23 | 46.01 |
CCCC1=NSC2=C1C(N)CC2C | CCCc1nsc2c1C(N)CC2C | false | CCCC1CCC2C(C)CC(C)C12 | c1nsc2c1CCC2 | 196.319 | 56.0694 | 2.6026 | 3 | 1 | 29 | 38.91 |
C=COS(=O)(=O)C1=C2COC2=CO1 | C=COS(=O)(=O)c1occ2c1CO2 | false | CCCC(C)(C)C1CCC2CCC21 | c1occ2c1CO2 | 202.187 | 41.5078 | 1.0208 | 5 | 0 | 19 | 65.74 |
CON1C(C=C)=NC2=C(C)SC=C12 | C=Cc1nc2c(C)scc2n1OC | false | CCC1CC2C(C)CCC2C1CC | c1nc2cscc2[nH]1 | 194.259 | 54.942 | 2.10762 | 4 | 0 | 23 | 27.05 |
CC(OS(=O)(=O)CN)C1(CN1)C=C | C=CC1(C(C)OS(=O)(=O)CN)CN1 | false | CCC(C)(C)CC(C)C1(CC)CC1 | C1CN1 | 206.267 | 49.4519 | -0.8345 | 5 | 2 | 27 | 91.33 |
CC1=NN2C(CN=C2C=C1Cl)C=C | C=CC1CN=C2C=C(Cl)C(C)=NN21 | false | CCC1CCC2CC(C)C(C)CC12 | C1=CC2=NCCN2N=C1 | 195.653 | 55.171 | 1.7673 | 3 | 0 | 23 | 27.96 |
CCN1CC=C(NS(=O)(=O)N1)C=O | CCN1CC=C(C=O)NS(=O)(=O)N1 | false | CCC1CCC(CC)CC(C)(C)C1 | O=S1(=O)NC=CCNN1 | 205.239 | 46.5852 | -1.2563 | 4 | 2 | 24 | 78.51 |
NS(=O)(=O)C1CCCC1=COC=C | C=COC=C1CCCC1S(N)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | C=C1CCCC1 | 203.263 | 50.1112 | 0.8714 | 3 | 1 | 26 | 69.39 |
NCCC1CS(=O)(=O)N1C1CNC1 | NCCC1CS(=O)(=O)N1C1CNC1 | true | CCCC1CC(C)(C)C1C1CCC1 | O=S1(=O)CCN1C1CNC1 | 205.283 | 49.7429 | -1.679 | 4 | 2 | 28 | 75.43 |
CCOC1(C)OC(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C(C)(OCC)O1 | false | CCCC1(C)CC(CC)CC1(C)C | O=S1(=O)CCOC1 | 206.263 | 48.8878 | 0.6962 | 4 | 0 | 27 | 52.6 |
CCNC(CO)COS(=O)(=O)C#C | C#CS(=O)(=O)OCC(CO)NCC | false | CCCC(CC)CCC(C)(C)CC | 207.251 | 48.2553 | -1.1061 | 5 | 2 | 26 | 75.63 | |
CCC1C2CC3=C(N=C(N)S3)C1N2 | CCC1C2Cc3sc(N)nc3C1N2 | false | CCC1C2CC3CC(C)CC3C1C2 | c1nc2c(s1)CC1CC2N1 | 195.291 | 53.6761 | 1.3205 | 4 | 2 | 26 | 50.94 |
O=S1(=O)C2C=CC34CCC(=C3)C1N24 | O=S1(=O)C2C=CC34C=C(CC3)C1N24 | false | CC1(C)C2CCC34CCC(C3)C1C24 | O=S1(=O)C2C=CC34C=C(CC3)C1N24 | 195.243 | 47.5228 | 0.4114 | 3 | 0 | 22 | 37.38 |
NC1=CC2=NN(CC2)C(=S)NOC1 | NC1=CC2=NN(CC2)C(=S)NOC1 | true | CC1CCCC(C)C2CCC(C1)C2 | S=C1NOCC=CC2=NN1CC2 | 198.251 | 52.7141 | -0.2896 | 4 | 2 | 23 | 62.88 |
O=S1(=O)CC2OC11CC2CNN=C1 | O=S1(=O)CC2OC13C=NNCC2C3 | false | CC1(C)CC2CC13CCCCC2C3 | O=S1(=O)CC2OC13C=NNCC2C3 | 202.235 | 45.9925 | -0.8948 | 5 | 1 | 23 | 67.76 |
S=C1NOCCC=C(CCC#N)N1 | N#CCCC1=CCCONC(=S)N1 | false | CCCCC1CCCCCC(C)C1 | S=C1NC=CCCON1 | 197.263 | 52.3684 | 0.97348 | 3 | 2 | 24 | 57.08 |
O=CC1=CC2=C(S1)C1CC2(O1)C#C | C#CC12CC(O1)c1sc(C=O)cc12 | false | CCC1CC2C3CC(CC)(C3)C2C1 | c1cc2c(s1)C1CC2O1 | 190.223 | 48.6605 | 1.8641 | 3 | 0 | 19 | 26.3 |
CCNC(=S)N1C=CC(O)C1=CC | CC=C1C(O)C=CN1C(=S)NCC | false | CCCC(C)C1CCC(C)C1CC | C=C1CC=CN1 | 198.291 | 57.0175 | 0.9748 | 2 | 2 | 27 | 35.5 |
COC1=C(C=C(S1)C#C)C1COC1 | C#Cc1cc(C2COC2)c(OC)s1 | false | CCC1CC(CC)C(C2CCC2)C1 | c1cc(C2COC2)cs1 | 194.255 | 52.366 | 1.8518 | 3 | 0 | 23 | 18.46 |
CC12CCCC1OS(=O)(=O)C2=NN | CC12CCCC1OS(=O)(=O)C2=NN | true | CCC1C(C)(C)CC2CCCC21C | N=C1C2CCCC2OS1(=O)=O | 204.251 | 47.3732 | 0.1774 | 5 | 1 | 25 | 81.75 |
CCCC(C=C)=CS(=O)(=O)OCC | C=CC(=CS(=O)(=O)OCC)CCC | false | CCCC(CC)CC(C)(C)CCC | 204.291 | 53.7338 | 2.2227 | 3 | 0 | 29 | 43.37 | |
CS(=O)(=O)COCC1CCN=CN1 | CS(=O)(=O)COCC1CCN=CN1 | true | CC(C)(C)CCCC1CCCCC1 | C1=NCCCN1 | 206.267 | 50.5625 | -0.6047 | 5 | 1 | 27 | 67.76 |
NC1=CC(C#CCCC=C)=C(O)S1 | C=CCCC#Cc1cc(N)sc1O | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 193.271 | 56.7052 | 2.3536 | 3 | 2 | 24 | 46.25 |
NC1=C(Cl)C2=C(O1)OCC(=O)C2=C | C=C1C(=O)COc2oc(N)c(Cl)c21 | false | CC1CCC2CC(C)C(C)C2C1C | C=C1C(=O)COc2occc21 | 199.593 | 47.6664 | 1.4899 | 4 | 1 | 19 | 65.46 |
CN(C(N)=O)C(=O)CC1=CN=CS1 | CN(C(N)=O)C(=O)Cc1cncs1 | false | CC(C)C(C)C(C)CC1CCCC1 | c1cscn1 | 199.235 | 48.1714 | 0.2227 | 4 | 1 | 22 | 76.29 |
CN(C(=NN)C#C)C1=CC(Cl)=CN1 | C#CC(=NN)N(C)c1cc(Cl)c[nH]1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 196.641 | 54.6611 | 1.0097 | 2 | 2 | 22 | 57.41 |
CC1(C=O)C2C3CC(O3)C2S1(=O)=O | CC1(C=O)C2C3CC(O3)C2S1(=O)=O | true | CCC1(C)C2C3CC(C3)C2C1(C)C | O=S1(=O)CC2C3CC(O3)C21 | 202.231 | 43.9448 | -0.4717 | 4 | 0 | 23 | 60.44 |
CNC1CC2(CC(=N)NN2)S1(=O)=O | CNC1CC2(CC(=N)NN2)S1(=O)=O | true | CCC1CC2(CCC(C)C2)C1(C)C | N=C1CC2(CCS2(=O)=O)NN1 | 204.255 | 47.7306 | -1.47813 | 5 | 4 | 25 | 94.08 |
CC1=CCC2NN3C(CS3(=O)=O)C12 | CC1=CCC2NN3C(CS3(=O)=O)C12 | true | CC1CCC2CC3C(CC3(C)C)C12 | O=S1(=O)CC2C3C=CCC3NN21 | 200.263 | 48.2015 | -0.1466 | 3 | 1 | 25 | 49.41 |
ClC1=C2CCNN2C=C1CC1CO1 | Clc1c(CC2CO2)cn2c1CCN2 | false | CC1C(CC2CC2)CC2CCCC21 | c1c(CC2CO2)cn2c1CCN2 | 198.653 | 50.8177 | 1.1824 | 3 | 1 | 24 | 29.49 |
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